diff --git a/tests/analysis/pd_entries_test.csv b/tests/analysis/pd_entries_test.csv
index a40ce2e4345..60f61854abc 100644
--- a/tests/analysis/pd_entries_test.csv
+++ b/tests/analysis/pd_entries_test.csv
@@ -1,493 +1,493 @@
-Name,Li,Fe,O,Final energy
-Fe2O3,0,4,6,-67.80799684
-LiO,4,0,4,-38.80421304
-Fe3O4,0,12,16,-191.04081357
-Fe,0,1,0,-6.59368055
-Fe2O3,0,4,6,-67.80965238
-LiO,4,0,4,-38.80398906
-Li2O,2,0,1,-14.31361175
-Fe3O4,0,12,16,-191.04194498
-Li,1,0,0,-1.89610932
-Fe,0,1,0,-6.59394176
-LiFeO2,4,4,8,-99.01172705
-LiO,4,0,4,-38.80402304
-Li2O,2,0,1,-14.31361175
-Fe3O4,0,12,16,-191.04208992
-Fe2O3,0,4,6,-67.80969845
-Fe2O3,0,4,6,-67.80748305
-LiO,4,0,4,-38.80440484
-Fe,0,1,0,-6.59394176
-Li,1,0,0,-1.8960206
-Li2O,2,0,1,-14.31327976
-Fe3O4,0,12,16,-191.03101156
-Li,1,0,0,-1.89932649
-Fe,0,1,0,-6.59368805
-Fe3O4,0,6,8,-95.96410845
-Fe3O4,0,6,8,-96.20882219
-Fe3O4,0,6,8,-96.20858444
-Fe2O3,0,4,6,-68.33255394
-Fe2O3,0,4,6,-68.50842159
-FeO,0,2,2,-17.28484518
-FeO,0,2,2,-27.42300248
-Fe3O5,0,12,20,-210.55688093
-FeO3,0,2,6,-40.91911456
-FeO2,0,2,4,-38.10612769
-Li5FeO4,25,5,20,-261.06150249
-Li5Fe4O8,5,4,8,-101.28438107
-Li3Fe2O4,24,16,32,-413.66311219
-Li17Fe2O12,17,2,12,-156.54328249
-Li9FeO6,9,1,6,-80.74394313
-Li5Fe4O8,10,8,16,-202.65260203
-Li19Fe2O12,19,2,12,-163.7702286
-LiFeO2,5,5,10,-123.2556597
-Li9Fe2O8,18,4,16,-201.8106077
-Li15Fe4O16,30,8,32,-374.35875995
-Li5FeO4,20,4,16,-212.90890036
-Li7Fe5O12,14,10,24,-286.91617573
-Li6Fe5O12,12,10,24,-275.16277999
-Li3Fe2O6,6,4,12,-125.97350602
-Li5FeO4,20,4,16,-213.30859802
-Li6Fe3O8,12,6,16,-194.28130578
-Li9Fe2O8,18,4,16,-201.81060257
-Li15Fe4O16,30,8,32,-374.48844727
-Li11Fe4O12,11,4,12,-150.22562441
-LiFeO2,4,4,8,-98.52967502
-Li5Fe3O8,10,6,16,-186.42644819
-Li6Fe5O12,6,5,12,-137.50570186
-Li9Fe4O12,9,4,12,-139.52588358
-Li2FeO3,4,2,6,-68.89471355
-Li3Fe2O6,6,4,12,-125.48175889
-Li6Fe5O12,24,20,48,-539.12945536
-Li2O,2,0,1,-14.31357367
-O,0,0,6,-25.54966885
-Li,1,0,0,-1.91301487
-LiFeO2,2,2,4,-49.3400748
-LiFeO4,2,2,8,-63.73236963
-Li8FeO6,16,2,12,-154.74206792
-Li4Fe9O18,8,18,36,-385.18899041
-Li4Fe9O18,8,18,36,-385.41676902
-Li2FeO2,10,5,10,-141.77563592
-Li8Fe5O10,8,5,10,-132.59199816
-Li2FeO3,8,4,12,-138.44528628
-Li3Fe2O6,18,12,36,-379.56753597
-Li6Fe5O10,6,5,10,-124.01727023
-Li3Fe4O12,6,8,24,-215.38269777
-Li4FeO4,8,2,8,-95.3242437
-LiFeO3,2,2,6,-57.70579941
-LiFe2O4,2,4,8,-87.06502407
-LiFeO2,4,4,8,-97.86010794
-LiFeO2,8,8,16,-191.28252189
-Li3Fe4O8,3,4,8,-92.37424313
-LiFeO3,12,12,36,-331.04153647
-LiFeO2,2,2,4,-48.22426741
-LiFeO2,2,2,4,-49.21761569
-LiFeO3,12,12,36,-345.44994556
-Li9Fe5O12,9,5,12,-150.99608165
-Li11Fe7O12,11,7,12,-164.50230228
-Li4Fe2O5,16,8,20,-254.3886012
-Li2FeO3,8,4,12,-136.85708762
-Li12Fe5O16,12,5,16,-184.73067863
-Li10Fe3O10,20,6,20,-248.39777616
-Li21Fe4O18,42,8,36,-448.98247756
-Li3Fe4O8,3,4,8,-93.16795428
-LiFe2O4,1,2,4,-43.70789165
-LiFe4O8,1,4,8,-81.19372693
-Li8Fe5O10,8,5,10,-133.13599632
-Li6Fe5O10,6,5,10,-123.99328378
-Li4Fe5O10,4,5,10,-114.32243854
-Li2Fe5O10,2,5,10,-102.28715569
-Li3Fe2O6,6,4,12,-126.53313447
-LiFeO3,4,4,12,-114.97488819
-LiFe2O6,2,4,12,-101.62276249
-Li3Fe2O6,6,4,12,-126.5487225
-LiFeO3,2,2,6,-57.24706179
-LiFe2O6,1,2,6,-50.2957865
-Li3Fe4O8,3,4,8,-92.19797751
-LiFe2O4,2,4,8,-86.00234646
-LiFe4O8,1,4,8,-79.63146009
-Li2Fe3O8,4,6,16,-152.14250135
-LiFe3O8,4,12,32,-277.71040088
-Li19Fe8O24,19,8,24,-284.06708279
-Li7Fe4O12,7,4,12,-127.15634474
-Li5Fe4O12,5,4,12,-114.69541015
-Li2Fe3O6,2,3,6,-68.34085161
-LiFe3O6,1,3,6,-62.38914086
-Li5Fe5O12,10,10,24,-263.29908314
-Li3Fe5O12,6,10,24,-239.43779409
-Li2Fe5O12,2,5,12,-113.42527365
-Li3Fe3O8,6,6,16,-165.22315376
-Li2Fe3O8,4,6,16,-151.75872687
-LiFe3O8,2,6,16,-138.87457952
-Li9Fe2O8,18,4,16,-202.41031018
-Li15Fe4O16,15,4,16,-186.96575745
-Li13Fe4O16,13,4,16,-176.36855325
-Li5Fe2O8,10,4,16,-161.03083887
-Li2Fe3O6,4,6,12,-136.63213369
-LiFe3O6,2,6,12,-125.26088134
-Li5Fe5O12,10,10,24,-263.64501062
-Li3Fe5O12,6,10,24,-239.74401363
-Li2Fe5O12,4,10,24,-226.73453162
-Li9Fe2O8,18,4,16,-202.41031025
-Li15Fe4O16,15,4,16,-186.95797036
-Li13Fe4O16,13,4,16,-176.36854419
-Li5Fe2O8,10,4,16,-161.03010356
-LiFe2O6,2,4,12,-101.47163154
-Li2Fe3O6,4,6,12,-136.63142446
-LiFe3O6,2,6,12,-125.25860457
-Li2Fe3O6,4,6,12,-136.38696669
-LiFe3O6,2,6,12,-125.05681831
-Li2Fe3O6,2,3,6,-68.34170444
-LiFe3O6,1,3,6,-62.3900379
-Li15Fe2O12,15,2,12,-149.25288219
-Li7FeO6,7,1,6,-72.28241543
-Li13Fe2O12,13,2,12,-139.43779822
-Li4Fe5O10,4,5,10,-117.58489894
-Li3Fe5O10,3,5,10,-112.42369754
-Li2Fe5O10,2,5,10,-105.96269601
-LiFe5O10,1,5,10,-99.76707105
-Li6Fe7O15,6,7,15,-170.09437862
-Li4Fe7O15,4,7,15,-158.37728024
-Li2Fe7O15,2,7,15,-145.96138189
-Li4Fe7O12,8,14,24,-291.60218379
-Li3Fe7O12,3,7,12,-140.97112734
-LiFe7O12,1,7,12,-128.93358265
-FeO3,0,4,12,-86.96745461
-FeO3,0,8,24,-182.84837321
-FeO3,0,8,24,-178.4688931
-FeO3,0,2,6,-45.20200091
-FeO3,0,4,12,-88.11624711
-FeO3,0,3,9,-64.53425366
-FeO3,0,4,12,-85.59389278
-FeO3,0,2,6,-43.48764478
-FeO3,0,4,12,-86.85840933
-FeO3,0,8,24,-175.7100475
-FeO3,0,4,12,-85.31876816
-FeO3,0,1,3,-21.45715424
-FeO3,0,4,12,-90.0168436
-FeO3,0,4,12,-87.70544869
-FeO3,0,4,12,-86.27233435
-FeO3,0,8,24,-178.35157393
-FeO3,0,1,3,-21.07355223
-FeO3,0,1,3,-22.44895484
-FeO3,0,8,24,-175.3716673
-FeO3,0,4,12,-86.13985861
-FeO3,0,8,24,-182.17000551
-FeO3,0,4,12,-86.48448976
-FeO3,0,8,24,-173.94910864
-FeO3,0,8,24,-172.08798526
-FeO3,0,2,6,-43.59437105
-FeO3,0,2,6,-43.29132411
-LiFe8O12,2,16,24,-280.55894231
-Li5Fe11O16,5,11,16,-205.57763312
-FeO,0,1,1,-13.63607015
-Li11Fe4O14,22,8,28,-313.0857144
-Li2FeO4,4,2,8,-76.01790086
-Li13Fe8O26,13,8,26,-258.52306569
-Li25Fe8O32,25,8,32,-347.0741318
-Li2FeO4,8,4,16,-150.91438362
-Li2FeO4,8,4,16,-150.46130045
-Li2Fe3O10,2,3,10,-84.70863978
-Li6Fe2O9,24,8,36,-360.20913262
-Li17Fe8O28,17,8,28,-289.84375106
-Li6Fe2O9,24,8,36,-360.20915309
-Li13Fe4O16,26,8,32,-354.07207197
-LiFeO2,5,5,10,-123.29052413
-Li8Fe13O30,8,13,30,-306.516934
-Li3Fe5O8,3,5,8,-101.20011472
-LiFe2O4,1,2,4,-41.70551709
-Fe3O8,0,6,16,-123.37442124
-FeO2,0,16,32,-294.10531298
-FeO2,0,2,4,-37.30889869
-FeO2,0,4,8,-73.73379695
-Fe2O5,0,2,5,-37.8926169
-Fe2O3,0,2,3,-33.30378757
-FeO3,0,2,6,-43.02154439
-FeO3,0,4,12,-86.73428671
-Fe5O9,0,10,18,-177.91789266
-Fe2O5,0,8,20,-159.38010046
-Li8Fe2O7,32,8,28,-367.45030708
-Li2Fe2O7,8,8,28,-237.32133533
-Li9Fe2O7,36,8,28,-378.10020363
-Li2Fe2O7,8,8,28,-233.41431445
-Li7Fe3O8,14,6,16,-203.75095045
-LiFeO2,16,16,32,-391.94172514
-LiFeO2,2,2,4,-48.12342697
-Li4FeO4,8,2,8,-96.95093316
-Li2FeO4,4,2,8,-75.90246962
-Li14Fe4O13,28,8,26,-337.55444178
-Li2Fe4O13,4,8,26,-204.68741141
-Li4FeO3,8,2,6,-84.84525399
-Li5FeO4,40,8,32,-423.39261993
-Li2FeO4,16,8,32,-300.09649158
-Li5FeO4,20,4,16,-211.66235477
-Li5FeO4,20,4,16,-212.42754173
-Li2FeO4,8,4,16,-150.84623057
-Li5FeO4,20,4,16,-213.33964801
-Li2FeO4,8,4,16,-150.83744001
-Li6Fe2O5,6,2,5,-69.20218725
-LiFe2O3,1,2,3,-38.04593791
-Li3FeO3,6,2,6,-76.40518534
-Li3FeO3,12,4,12,-155.309124
-Li3FeO3,12,4,12,-155.97554707
-Li3Fe5O9,6,10,18,-214.11015266
-Li4Fe2O5,16,8,20,-252.62847922
-Fe3O4,0,6,8,-87.33212517
-Fe3O4,0,6,8,-95.51658306
-Fe3O4,0,24,32,-382.12102633
-Fe3O4,0,6,8,-95.31527618
-Fe5O8,0,20,32,-345.67939315
-LiFe5O8,4,20,32,-370.53501652
-Fe7O15,0,7,15,-133.64460356
-Fe5O8,0,5,8,-85.83592083
-Fe5O8,0,20,32,-342.66256514
-FeO2,0,2,4,-37.81024268
-Fe5O8,0,20,32,-345.70813479
-FeO2,0,1,2,-18.64990493
-Fe2O3,0,16,24,-269.84133516
-Fe11O16,0,22,32,-360.69516426
-Fe17O32,0,17,32,-307.79270667
-LiFeO2,2,2,4,-49.26656569
-Li8Fe7O15,8,7,15,-181.70347291
-LiFe8O12,2,16,24,-280.3131954
-Li5Fe11O16,10,22,32,-411.0915085
-Li3Fe17O32,3,17,32,-327.48520141
-LiFe5O8,1,5,8,-92.47571637
-Li3Fe5O8,12,20,32,-404.67168026
-LiFe5O8,4,20,32,-370.53689418
-LiFeO2,1,1,2,-24.75387131
-Li35Fe8O32,35,8,32,-403.45816736
-Li15Fe4O16,30,8,32,-375.63414737
-Li13Fe4O16,26,8,32,-354.09451793
-Li13Fe4O16,26,8,32,-354.09472645
-Li21Fe4O16,21,4,16,-217.31411118
-Li9Fe2O8,9,2,8,-101.27012039
-Li7Fe2O8,7,2,8,-91.04318607
-Li11Fe4O16,11,4,16,-166.25987378
-Li2FeO4,4,2,8,-75.32329528
-Fe41O56,0,41,56,-660.55030102
-LiFe5O8,1,5,8,-92.47575059
-Li8Fe7O15,8,7,15,-181.11592259
-Li3Fe5O8,12,20,32,-405.02918286
-Li4Fe17O32,4,17,32,-334.03206699
-Fe9O10,0,9,10,-129.72945479
-Fe8O9,0,8,9,-115.73942681
-Fe7O8,0,7,8,-101.736502
-Fe13O15,0,13,15,-189.90590109
-Fe13O14,0,13,14,-184.06494021
-Fe12O13,0,12,13,-170.14365295
-Fe12O13,0,12,13,-170.14039381
-Fe21O32,0,21,32,-356.65295566
-Fe10O11,0,10,11,-143.08122041
-Fe11O12,0,11,12,-156.99840713
-Fe13O14,0,13,14,-184.0794759
-Fe14O15,0,14,15,-197.98128153
-Fe5O8,0,5,8,-85.9071777
-Li,2,0,0,-3.79564013
-Li,1,0,0,-1.89981755
-Fe,0,1,0,-6.59373455
-Fe,0,1,0,-6.44218495
-Li4Fe3O8,4,3,8,-87.49337634
-Li2Fe3O10,2,3,10,-84.31975728
-Fe3O8,0,3,8,-62.40117312
-FeO2,0,4,8,-74.80243286
-Li2FeO4,8,4,16,-150.97145974
-Li2FeO4,2,1,4,-37.14435545
-FeO,0,8,8,-104.18066094
-FeO,0,1,1,-13.1345519
-Fe2O3,0,16,24,-270.33706559
-Fe2O3,0,12,18,-203.41917411
-Fe2O3,0,12,18,-203.43339593
-Fe3O4,0,12,16,-191.01830074
-Fe3O4,0,12,16,-189.35819666
-FeO,0,1,1,-13.0228884
-Fe2O3,0,4,6,-67.80855489
-Fe3O4,0,6,8,-95.27154766
-Fe3O4,0,6,8,-95.51740547
-Fe3O4,0,6,8,-95.26590748
-Fe2O3,0,12,18,-203.43755948
-Fe3O4,0,6,8,-87.33158783
-Fe3O4,0,6,8,-94.68766472
-Fe3O8,0,6,16,-125.19398224
-Fe5O12,0,5,12,-99.41046868
-Fe2O5,0,8,20,-158.27729415
-FeO2,0,5,10,-93.04771783
-FeO2,0,2,4,-36.98162483
-Fe5O12,0,5,12,-99.4443105
-Fe5O12,0,5,12,-100.40977987
-Fe7O12,0,7,12,-123.3743473
-FeO3,0,4,12,-87.25554087
-Fe3O8,0,3,8,-62.3987449
-Fe5O12,0,5,12,-99.89223099
-FeO2,0,6,12,-111.95541158
-Fe5O12,0,20,48,-399.75353726
-FeO2,0,8,16,-150.51431433
-FeO2,0,2,4,-37.48914049
-FeO2,0,2,4,-35.65999741
-FeO2,0,16,32,-298.40304156
-Fe19O48,0,19,48,-385.55419144
-FeO2,0,8,16,-148.26225722
-FeO2,0,4,8,-74.38095555
-FeO2,0,16,32,-298.929223
-Fe3O4,0,6,8,-94.46326304
-Fe3O4,0,6,8,-95.27020973
-Fe3O4,0,24,32,-382.06349802
-Fe3O4,0,12,16,-191.32307117
-Fe3O4,0,24,32,-382.14659355
-Fe5O14,0,5,14,-110.34918196
-Fe3O8,0,3,8,-64.94427248
-Fe13O30,0,13,30,-256.58544199
-Fe5O8,0,5,8,-85.20573587
-Fe19O48,0,19,48,-385.92178361
-Li6Fe5O14,6,5,14,-141.16717594
-Li5Fe7O12,5,7,12,-150.54680839
-Li5Fe5O12,5,5,12,-130.94329829
-Li2Fe2O5,8,8,20,-210.54758449
-Li7Fe5O12,7,5,12,-143.09159123
-Li3Fe3O8,3,3,8,-81.59632296
-LiFeO3,4,4,12,-114.70416597
-Li3Fe3O8,6,6,16,-164.37195438
-Li7Fe3O10,7,3,10,-111.65206709
-Li7Fe5O16,7,5,16,-158.01657904
-Li7Fe5O12,7,5,12,-143.45040531
-Li8Fe2O9,32,8,36,-410.4371684
-Li2Fe3O8,2,3,8,-75.53152336
-Li3Fe5O12,3,5,12,-119.71765032
-Li6Fe2O9,24,8,36,-358.571119
-Li2Fe3O6,4,6,12,-136.06758768
-LiFe2O4,8,16,32,-350.10562105
-LiFe2O4,2,4,8,-87.4280394
-Li9Fe19O48,9,19,48,-443.45143722
-LiFe2O4,1,2,4,-43.22899581
-LiFe2O4,8,16,32,-352.26817614
-LiFe2O4,4,8,16,-175.91346604
-LiFe2O4,4,8,16,-174.69034032
-LiFe3O4,2,6,8,-103.86104184
-Li2Fe5O12,8,20,48,-449.3299055
-Li9Fe19O48,9,19,48,-444.19797971
-Fe,0,1,0,-6.5961471
-Fe,0,2,0,-13.00419661
-O,0,0,2,-8.49677514
-O,0,0,2,-5.92412002
-O,0,0,2,-8.49740766
-O,0,0,24,-92.27469257
-O,0,0,6,-25.50799786
-O,0,0,6,-25.35088293
-O,0,0,2,-6.18726069
-O,0,0,8,-15.80983609
-LiO,4,0,4,-38.80299694
-Li2O,2,0,1,-14.3131452
-LiO,4,0,4,-37.69492287
-FeO,0,8,8,-104.23810579
-Fe2O3,0,8,12,-134.70997063
-FeO,0,1,1,-13.03278077
-Fe2O3,0,16,24,-270.38765403
-Fe2O3,0,12,18,-203.42509468
-Fe2O3,0,12,18,-203.43057928
-Fe3O4,0,12,16,-191.38443808
-Fe3O,0,3,1,-20.32214875
-Fe3O4,0,12,16,-189.39704161
-FeO,0,1,1,-13.03199027
-Fe2O3,0,4,6,-67.80989847
-Fe3O4,0,6,8,-95.28055724
-Fe3O4,0,6,8,-95.53264246
-Fe3O,0,24,8,-170.98794422
-Fe3O4,0,6,8,-95.27982833
-Fe2O3,0,12,18,-203.43045817
-Fe3O4,0,6,8,-87.36521846
-Fe3O4,0,6,8,-94.69708316
-LiFeO2,1,1,2,-24.75484274
-Li5FeO4,40,8,32,-430.35031095
-LiFe5O8,4,20,32,-370.53882612
-Li2FeO4,16,8,32,-297.98390874
-LiFeO2,2,2,4,-49.32280986
-FeO2,0,1,2,-18.64978188
-FeO2,0,2,4,-38.05121517
-Fe5O8,0,20,32,-345.70596036
-FeO,0,8,8,-104.21941915
-FeO,0,1,1,-13.02807362
-LiO,4,0,4,-38.80158731
-Fe2O3,0,4,6,-67.8092981
-Fe2O3,0,64,96,-1080.82678586
-LiO,4,0,4,-37.69297479
-Fe2O3,0,12,18,-192.08684268
-Fe2O3,0,16,24,-270.33706582
-Li2O,2,0,1,-14.31351936
-LiFe5O8,4,20,32,-370.5417077
-LiFeO2,2,2,4,-49.32997504
-LiFeO2,1,1,2,-24.75274611
-Li5FeO4,40,8,32,-430.36640662
-LiFe5O8,1,5,8,-92.79900746
-LiFe23O32,1,23,32,-379.14707021
-LiFe5O8,1,5,8,-92.47641785
-Fe5O8,0,5,8,-85.83684494
-Li,1,0,0,-1.89880314
-Li,1,0,0,-1.90049307
-Li,2,0,0,-3.79522703
-LiFeO2,2,2,4,-48.22538884
-Li2FeO3,8,4,12,-138.45970542
-LiFeO2,1,1,2,-24.75847057
-LiFeO2,4,4,8,-98.53144028
-Li9Fe23O32,9,23,32,-413.20390003
-LiFe3O4,2,6,8,-103.79093082
-Li4Fe5O12,4,5,12,-123.21372854
-Li2FeO2,4,2,4,-56.07230251
-Fe23O32,0,23,32,-369.0332223
-Fe23O32,0,23,32,-373.8621316
-Fe3O4,0,6,8,-94.46022723
-Li4Fe3O8,8,6,16,-175.62938811
-Li2FeO3,8,4,12,-132.18784486
-Li2FeO3,4,2,6,-68.87638344
-LiFeO2,2,2,4,-49.2188996
-Li2FeO2,2,1,2,-28.35622528
-Li8FeO6,8,1,6,-77.22563534
-LiFeO3,4,4,12,-112.62820984
-Li3FeO3,12,4,12,-155.7157923
-Li6FeO6,6,1,6,-67.24782111
-Li2Fe5O16,2,5,16,-124.878193
-Li4Fe5O12,4,5,12,-122.83749563
-LiFeO2,4,4,8,-99.01147719
-Li6FeO4,12,2,8,-113.54644503
-LiFeO2,4,4,8,-97.79872298
-FeO3,0,4,12,-91.47959726
-FeO3,0,4,12,-80.62139524
-Fe5O12,0,5,12,-98.17084894
-Fe3O8,0,6,16,-125.16719165
-FeO2,0,1,2,-18.74515744
-FeO2,0,2,4,-37.2963517
-FeO3,0,4,12,-87.04743898
-Fe5O12,0,5,12,-98.17462408
-FeO2,0,2,4,-35.6574266
-FeO3,0,4,12,-86.19866284
-FeO2,0,4,8,-74.09857865
-FeO2,0,4,8,-73.48164613
-FeO2,0,1,2,-17.89021431
-FeO2,0,2,4,-37.35643314
-FeO3,0,2,6,-46.35144344
-Li2FeO4,2,1,4,-37.40481887
-Li3FeO4,3,1,4,-43.80378589
-Li3FeO4,3,1,4,-43.68002564
-Li3FeO4,12,4,16,-176.85247076
-Fe3O5,0,12,20,-210.56674565
-FeO3,0,4,12,-86.96640859
-Fe17O32,0,17,32,-307.76944964
-FeO2,0,2,4,-37.96443132
-Fe11O16,0,11,16,-180.68170068
-Fe2O3,0,16,24,-269.64862996
-FeO2,0,4,8,-73.58116589
-FeO2,0,1,2,-18.69870095
-FeO3,0,2,6,-40.88179545
-Fe2O3,0,16,24,-263.93777184
-Fe11O16,0,11,16,-172.29553601
-Fe5O8,0,20,32,-342.01134743
-FeO2,0,4,8,-73.55924477
-Fe5O9,0,10,18,-177.93228789
-FeO2,0,2,4,-37.50889261
-Fe2O3,0,2,3,-33.31106252
-FeO3,0,2,6,-40.91189051
-Fe5O8,0,5,8,-85.84566118
-FeO2,0,1,2,-18.12078906
-Fe3O8,0,6,16,-123.37094762
-Fe2O5,0,8,20,-159.4991627
-FeO2,0,4,8,-73.60724315
-Fe5O8,0,20,32,-345.69007172
-FeO3,0,2,6,-42.85924725
+Name,Li,Fe,O,Final energy
+Fe2O3,0,4,6,-67.80799684
+LiO,4,0,4,-38.80421304
+Fe3O4,0,12,16,-191.04081357
+Fe,0,1,0,-6.59368055
+Fe2O3,0,4,6,-67.80965238
+LiO,4,0,4,-38.80398906
+Li2O,2,0,1,-14.31361175
+Fe3O4,0,12,16,-191.04194498
+Li,1,0,0,-1.89610932
+Fe,0,1,0,-6.59394176
+LiFeO2,4,4,8,-99.01172705
+LiO,4,0,4,-38.80402304
+Li2O,2,0,1,-14.31361175
+Fe3O4,0,12,16,-191.04208992
+Fe2O3,0,4,6,-67.80969845
+Fe2O3,0,4,6,-67.80748305
+LiO,4,0,4,-38.80440484
+Fe,0,1,0,-6.59394176
+Li,1,0,0,-1.8960206
+Li2O,2,0,1,-14.31327976
+Fe3O4,0,12,16,-191.03101156
+Li,1,0,0,-1.89932649
+Fe,0,1,0,-6.59368805
+Fe3O4,0,6,8,-95.96410845
+Fe3O4,0,6,8,-96.20882219
+Fe3O4,0,6,8,-96.20858444
+Fe2O3,0,4,6,-68.33255394
+Fe2O3,0,4,6,-68.50842159
+FeO,0,2,2,-17.28484518
+FeO,0,2,2,-27.42300248
+Fe3O5,0,12,20,-210.55688093
+FeO3,0,2,6,-40.91911456
+FeO2,0,2,4,-38.10612769
+Li5FeO4,25,5,20,-261.06150249
+Li5Fe4O8,5,4,8,-101.28438107
+Li3Fe2O4,24,16,32,-413.66311219
+Li17Fe2O12,17,2,12,-156.54328249
+Li9FeO6,9,1,6,-80.74394313
+Li5Fe4O8,10,8,16,-202.65260203
+Li19Fe2O12,19,2,12,-163.7702286
+LiFeO2,5,5,10,-123.2556597
+Li9Fe2O8,18,4,16,-201.8106077
+Li15Fe4O16,30,8,32,-374.35875995
+Li5FeO4,20,4,16,-212.90890036
+Li7Fe5O12,14,10,24,-286.91617573
+Li6Fe5O12,12,10,24,-275.16277999
+Li3Fe2O6,6,4,12,-125.97350602
+Li5FeO4,20,4,16,-213.30859802
+Li6Fe3O8,12,6,16,-194.28130578
+Li9Fe2O8,18,4,16,-201.81060257
+Li15Fe4O16,30,8,32,-374.48844727
+Li11Fe4O12,11,4,12,-150.22562441
+LiFeO2,4,4,8,-98.52967502
+Li5Fe3O8,10,6,16,-186.42644819
+Li6Fe5O12,6,5,12,-137.50570186
+Li9Fe4O12,9,4,12,-139.52588358
+Li2FeO3,4,2,6,-68.89471355
+Li3Fe2O6,6,4,12,-125.48175889
+Li6Fe5O12,24,20,48,-539.12945536
+Li2O,2,0,1,-14.31357367
+O,0,0,6,-25.54966885
+Li,1,0,0,-1.91301487
+LiFeO2,2,2,4,-49.3400748
+LiFeO4,2,2,8,-63.73236963
+Li8FeO6,16,2,12,-154.74206792
+Li4Fe9O18,8,18,36,-385.18899041
+Li4Fe9O18,8,18,36,-385.41676902
+Li2FeO2,10,5,10,-141.77563592
+Li8Fe5O10,8,5,10,-132.59199816
+Li2FeO3,8,4,12,-138.44528628
+Li3Fe2O6,18,12,36,-379.56753597
+Li6Fe5O10,6,5,10,-124.01727023
+Li3Fe4O12,6,8,24,-215.38269777
+Li4FeO4,8,2,8,-95.3242437
+LiFeO3,2,2,6,-57.70579941
+LiFe2O4,2,4,8,-87.06502407
+LiFeO2,4,4,8,-97.86010794
+LiFeO2,8,8,16,-191.28252189
+Li3Fe4O8,3,4,8,-92.37424313
+LiFeO3,12,12,36,-331.04153647
+LiFeO2,2,2,4,-48.22426741
+LiFeO2,2,2,4,-49.21761569
+LiFeO3,12,12,36,-345.44994556
+Li9Fe5O12,9,5,12,-150.99608165
+Li11Fe7O12,11,7,12,-164.50230228
+Li4Fe2O5,16,8,20,-254.3886012
+Li2FeO3,8,4,12,-136.85708762
+Li12Fe5O16,12,5,16,-184.73067863
+Li10Fe3O10,20,6,20,-248.39777616
+Li21Fe4O18,42,8,36,-448.98247756
+Li3Fe4O8,3,4,8,-93.16795428
+LiFe2O4,1,2,4,-43.70789165
+LiFe4O8,1,4,8,-81.19372693
+Li8Fe5O10,8,5,10,-133.13599632
+Li6Fe5O10,6,5,10,-123.99328378
+Li4Fe5O10,4,5,10,-114.32243854
+Li2Fe5O10,2,5,10,-102.28715569
+Li3Fe2O6,6,4,12,-126.53313447
+LiFeO3,4,4,12,-114.97488819
+LiFe2O6,2,4,12,-101.62276249
+Li3Fe2O6,6,4,12,-126.5487225
+LiFeO3,2,2,6,-57.24706179
+LiFe2O6,1,2,6,-50.2957865
+Li3Fe4O8,3,4,8,-92.19797751
+LiFe2O4,2,4,8,-86.00234646
+LiFe4O8,1,4,8,-79.63146009
+Li2Fe3O8,4,6,16,-152.14250135
+LiFe3O8,4,12,32,-277.71040088
+Li19Fe8O24,19,8,24,-284.06708279
+Li7Fe4O12,7,4,12,-127.15634474
+Li5Fe4O12,5,4,12,-114.69541015
+Li2Fe3O6,2,3,6,-68.34085161
+LiFe3O6,1,3,6,-62.38914086
+Li5Fe5O12,10,10,24,-263.29908314
+Li3Fe5O12,6,10,24,-239.43779409
+Li2Fe5O12,2,5,12,-113.42527365
+Li3Fe3O8,6,6,16,-165.22315376
+Li2Fe3O8,4,6,16,-151.75872687
+LiFe3O8,2,6,16,-138.87457952
+Li9Fe2O8,18,4,16,-202.41031018
+Li15Fe4O16,15,4,16,-186.96575745
+Li13Fe4O16,13,4,16,-176.36855325
+Li5Fe2O8,10,4,16,-161.03083887
+Li2Fe3O6,4,6,12,-136.63213369
+LiFe3O6,2,6,12,-125.26088134
+Li5Fe5O12,10,10,24,-263.64501062
+Li3Fe5O12,6,10,24,-239.74401363
+Li2Fe5O12,4,10,24,-226.73453162
+Li9Fe2O8,18,4,16,-202.41031025
+Li15Fe4O16,15,4,16,-186.95797036
+Li13Fe4O16,13,4,16,-176.36854419
+Li5Fe2O8,10,4,16,-161.03010356
+LiFe2O6,2,4,12,-101.47163154
+Li2Fe3O6,4,6,12,-136.63142446
+LiFe3O6,2,6,12,-125.25860457
+Li2Fe3O6,4,6,12,-136.38696669
+LiFe3O6,2,6,12,-125.05681831
+Li2Fe3O6,2,3,6,-68.34170444
+LiFe3O6,1,3,6,-62.3900379
+Li15Fe2O12,15,2,12,-149.25288219
+Li7FeO6,7,1,6,-72.28241543
+Li13Fe2O12,13,2,12,-139.43779822
+Li4Fe5O10,4,5,10,-117.58489894
+Li3Fe5O10,3,5,10,-112.42369754
+Li2Fe5O10,2,5,10,-105.96269601
+LiFe5O10,1,5,10,-99.76707105
+Li6Fe7O15,6,7,15,-170.09437862
+Li4Fe7O15,4,7,15,-158.37728024
+Li2Fe7O15,2,7,15,-145.96138189
+Li4Fe7O12,8,14,24,-291.60218379
+Li3Fe7O12,3,7,12,-140.97112734
+LiFe7O12,1,7,12,-128.93358265
+FeO3,0,4,12,-86.96745461
+FeO3,0,8,24,-182.84837321
+FeO3,0,8,24,-178.4688931
+FeO3,0,2,6,-45.20200091
+FeO3,0,4,12,-88.11624711
+FeO3,0,3,9,-64.53425366
+FeO3,0,4,12,-85.59389278
+FeO3,0,2,6,-43.48764478
+FeO3,0,4,12,-86.85840933
+FeO3,0,8,24,-175.7100475
+FeO3,0,4,12,-85.31876816
+FeO3,0,1,3,-21.45715424
+FeO3,0,4,12,-90.0168436
+FeO3,0,4,12,-87.70544869
+FeO3,0,4,12,-86.27233435
+FeO3,0,8,24,-178.35157393
+FeO3,0,1,3,-21.07355223
+FeO3,0,1,3,-22.44895484
+FeO3,0,8,24,-175.3716673
+FeO3,0,4,12,-86.13985861
+FeO3,0,8,24,-182.17000551
+FeO3,0,4,12,-86.48448976
+FeO3,0,8,24,-173.94910864
+FeO3,0,8,24,-172.08798526
+FeO3,0,2,6,-43.59437105
+FeO3,0,2,6,-43.29132411
+LiFe8O12,2,16,24,-280.55894231
+Li5Fe11O16,5,11,16,-205.57763312
+FeO,0,1,1,-13.63607015
+Li11Fe4O14,22,8,28,-313.0857144
+Li2FeO4,4,2,8,-76.01790086
+Li13Fe8O26,13,8,26,-258.52306569
+Li25Fe8O32,25,8,32,-347.0741318
+Li2FeO4,8,4,16,-150.91438362
+Li2FeO4,8,4,16,-150.46130045
+Li2Fe3O10,2,3,10,-84.70863978
+Li6Fe2O9,24,8,36,-360.20913262
+Li17Fe8O28,17,8,28,-289.84375106
+Li6Fe2O9,24,8,36,-360.20915309
+Li13Fe4O16,26,8,32,-354.07207197
+LiFeO2,5,5,10,-123.29052413
+Li8Fe13O30,8,13,30,-306.516934
+Li3Fe5O8,3,5,8,-101.20011472
+LiFe2O4,1,2,4,-41.70551709
+Fe3O8,0,6,16,-123.37442124
+FeO2,0,16,32,-294.10531298
+FeO2,0,2,4,-37.30889869
+FeO2,0,4,8,-73.73379695
+Fe2O5,0,2,5,-37.8926169
+Fe2O3,0,2,3,-33.30378757
+FeO3,0,2,6,-43.02154439
+FeO3,0,4,12,-86.73428671
+Fe5O9,0,10,18,-177.91789266
+Fe2O5,0,8,20,-159.38010046
+Li8Fe2O7,32,8,28,-367.45030708
+Li2Fe2O7,8,8,28,-237.32133533
+Li9Fe2O7,36,8,28,-378.10020363
+Li2Fe2O7,8,8,28,-233.41431445
+Li7Fe3O8,14,6,16,-203.75095045
+LiFeO2,16,16,32,-391.94172514
+LiFeO2,2,2,4,-48.12342697
+Li4FeO4,8,2,8,-96.95093316
+Li2FeO4,4,2,8,-75.90246962
+Li14Fe4O13,28,8,26,-337.55444178
+Li2Fe4O13,4,8,26,-204.68741141
+Li4FeO3,8,2,6,-84.84525399
+Li5FeO4,40,8,32,-423.39261993
+Li2FeO4,16,8,32,-300.09649158
+Li5FeO4,20,4,16,-211.66235477
+Li5FeO4,20,4,16,-212.42754173
+Li2FeO4,8,4,16,-150.84623057
+Li5FeO4,20,4,16,-213.33964801
+Li2FeO4,8,4,16,-150.83744001
+Li6Fe2O5,6,2,5,-69.20218725
+LiFe2O3,1,2,3,-38.04593791
+Li3FeO3,6,2,6,-76.40518534
+Li3FeO3,12,4,12,-155.309124
+Li3FeO3,12,4,12,-155.97554707
+Li3Fe5O9,6,10,18,-214.11015266
+Li4Fe2O5,16,8,20,-252.62847922
+Fe3O4,0,6,8,-87.33212517
+Fe3O4,0,6,8,-95.51658306
+Fe3O4,0,24,32,-382.12102633
+Fe3O4,0,6,8,-95.31527618
+Fe5O8,0,20,32,-345.67939315
+LiFe5O8,4,20,32,-370.53501652
+Fe7O15,0,7,15,-133.64460356
+Fe5O8,0,5,8,-85.83592083
+Fe5O8,0,20,32,-342.66256514
+FeO2,0,2,4,-37.81024268
+Fe5O8,0,20,32,-345.70813479
+FeO2,0,1,2,-18.64990493
+Fe2O3,0,16,24,-269.84133516
+Fe11O16,0,22,32,-360.69516426
+Fe17O32,0,17,32,-307.79270667
+LiFeO2,2,2,4,-49.26656569
+Li8Fe7O15,8,7,15,-181.70347291
+LiFe8O12,2,16,24,-280.3131954
+Li5Fe11O16,10,22,32,-411.0915085
+Li3Fe17O32,3,17,32,-327.48520141
+LiFe5O8,1,5,8,-92.47571637
+Li3Fe5O8,12,20,32,-404.67168026
+LiFe5O8,4,20,32,-370.53689418
+LiFeO2,1,1,2,-24.75387131
+Li35Fe8O32,35,8,32,-403.45816736
+Li15Fe4O16,30,8,32,-375.63414737
+Li13Fe4O16,26,8,32,-354.09451793
+Li13Fe4O16,26,8,32,-354.09472645
+Li21Fe4O16,21,4,16,-217.31411118
+Li9Fe2O8,9,2,8,-101.27012039
+Li7Fe2O8,7,2,8,-91.04318607
+Li11Fe4O16,11,4,16,-166.25987378
+Li2FeO4,4,2,8,-75.32329528
+Fe41O56,0,41,56,-660.55030102
+LiFe5O8,1,5,8,-92.47575059
+Li8Fe7O15,8,7,15,-181.11592259
+Li3Fe5O8,12,20,32,-405.02918286
+Li4Fe17O32,4,17,32,-334.03206699
+Fe9O10,0,9,10,-129.72945479
+Fe8O9,0,8,9,-115.73942681
+Fe7O8,0,7,8,-101.736502
+Fe13O15,0,13,15,-189.90590109
+Fe13O14,0,13,14,-184.06494021
+Fe12O13,0,12,13,-170.14365295
+Fe12O13,0,12,13,-170.14039381
+Fe21O32,0,21,32,-356.65295566
+Fe10O11,0,10,11,-143.08122041
+Fe11O12,0,11,12,-156.99840713
+Fe13O14,0,13,14,-184.0794759
+Fe14O15,0,14,15,-197.98128153
+Fe5O8,0,5,8,-85.9071777
+Li,2,0,0,-3.79564013
+Li,1,0,0,-1.89981755
+Fe,0,1,0,-6.59373455
+Fe,0,1,0,-6.44218495
+Li4Fe3O8,4,3,8,-87.49337634
+Li2Fe3O10,2,3,10,-84.31975728
+Fe3O8,0,3,8,-62.40117312
+FeO2,0,4,8,-74.80243286
+Li2FeO4,8,4,16,-150.97145974
+Li2FeO4,2,1,4,-37.14435545
+FeO,0,8,8,-104.18066094
+FeO,0,1,1,-13.1345519
+Fe2O3,0,16,24,-270.33706559
+Fe2O3,0,12,18,-203.41917411
+Fe2O3,0,12,18,-203.43339593
+Fe3O4,0,12,16,-191.01830074
+Fe3O4,0,12,16,-189.35819666
+FeO,0,1,1,-13.0228884
+Fe2O3,0,4,6,-67.80855489
+Fe3O4,0,6,8,-95.27154766
+Fe3O4,0,6,8,-95.51740547
+Fe3O4,0,6,8,-95.26590748
+Fe2O3,0,12,18,-203.43755948
+Fe3O4,0,6,8,-87.33158783
+Fe3O4,0,6,8,-94.68766472
+Fe3O8,0,6,16,-125.19398224
+Fe5O12,0,5,12,-99.41046868
+Fe2O5,0,8,20,-158.27729415
+FeO2,0,5,10,-93.04771783
+FeO2,0,2,4,-36.98162483
+Fe5O12,0,5,12,-99.4443105
+Fe5O12,0,5,12,-100.40977987
+Fe7O12,0,7,12,-123.3743473
+FeO3,0,4,12,-87.25554087
+Fe3O8,0,3,8,-62.3987449
+Fe5O12,0,5,12,-99.89223099
+FeO2,0,6,12,-111.95541158
+Fe5O12,0,20,48,-399.75353726
+FeO2,0,8,16,-150.51431433
+FeO2,0,2,4,-37.48914049
+FeO2,0,2,4,-35.65999741
+FeO2,0,16,32,-298.40304156
+Fe19O48,0,19,48,-385.55419144
+FeO2,0,8,16,-148.26225722
+FeO2,0,4,8,-74.38095555
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diff --git a/tests/analysis/reaction_entries_test.csv b/tests/analysis/reaction_entries_test.csv
index 2e93ab4b084..c69e829af5a 100644
--- a/tests/analysis/reaction_entries_test.csv
+++ b/tests/analysis/reaction_entries_test.csv
@@ -1,382 +1,382 @@
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+V2P2H4O11,8.0,8.0,16.0,0,44.0,-552.17149659
+VPH5O7,4.0,4.0,20.0,0,28.0,-367.58509628999997
+V2P4H3O16,2.0,4.0,3.0,0,16.0,-186.1938801
+VH9C3O4,4.0,0,36.0,12.0,16.0,-400.67109105
+VH4(CO3)2,4.0,0,16.0,8.0,24.0,-359.70815398
+VH7(CO2)4,2.0,0,14.0,8.0,16.0,-269.65343099
+VH10(CO5)2,4.0,0,40.0,8.0,40.0,-578.9971813100001
+VPHO5,4.0,4.0,4.0,0,20.0,-246.59361687
+VPH2O5,4.0,4.0,8.0,0,20.0,-265.14402986
+H2O,0,0,2.0,0,1.0,-14.385701445711593
+CO2,0,0,0,1.0,2.0,-23.17507675470488
+CO,0,0,0,1.0,1.0,-15.306564208485192
diff --git a/tests/files/Cu7Te5.cif b/tests/files/Cu7Te5.cif
index 17462332afb..61bde2d4b61 100644
--- a/tests/files/Cu7Te5.cif
+++ b/tests/files/Cu7Te5.cif
@@ -1,140 +1,140 @@
-##############################################################################
-# #
-# Cu-Te # Cu1.4Te ht1 # 2040845 #
-# #
-##############################################################################
-# #
-# Pearson's Crystal Data #
-# Crystal Structure Database for Inorganic Compounds (on DVD) #
-# Release 2017/18 #
-# Editors: Pierre Villars and Karin Cenzual #
-# #
-# Copyright (c) ASM International & Material Phases Data System (MPDS), #
-# Switzerland & National Institute for Materials Science (NIMS), Japan, 2017 #
-# All rights reserved. Version 2017.08 #
-# #
-# This copy of Pearson's Crystal Data is licensed to: #
-# University of Alberta, Chemistry Department, 1-5 Installations License #
-# #
-##############################################################################
-
-data_2040845
-_audit_creation_date 2018-09-07
-_audit_creation_method
-;
-Pearson's Crystal Data browser
-;
-#_database_code_PCD 2040845
-
-# Entry summary
-
-_chemical_formula_structural 'Cu~1.4~ Te'
-_chemical_formula_sum 'Cu1.40 Te'
-_chemical_name_mineral rickardite
-_chemical_compound_source synthetic
-_chemical_name_structure_type Cu~2~Sb,tP6,129
-_chemical_formula_weight 216.6
-
-# Bibliographic data
-
-_publ_section_title
-'Crystal structure of rickardite, Cu~4-x~Te~2~'
-_journal_coden_ASTM AMMIAY
-_journal_name_full 'Am. Mineral.'
-_journal_year 1949
-_journal_volume 34
-_journal_page_first 441
-_journal_page_last 451
-_journal_language English
-loop_
- _publ_author_name
- _publ_author_address
-'Forman S.A.'
-;
-Toronto University
-Toronto
-Canada
-;
-'Peacock M.A.'
-;
-Toronto University
-Toronto
-Canada
-;
-
-# Standardized crystallographic data
-
-_cell_length_a 3.98
-_cell_length_b 3.98
-_cell_length_c 6.12
-_cell_angle_alpha 90
-_cell_angle_beta 90
-_cell_angle_gamma 90
-_cell_volume 96.94
-_cell_formula_units_Z 2
-_space_group_IT_number 129
-_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)'
-loop_
- _space_group_symop_id
- _space_group_symop_operation_xyz
- 1 'x, y, z'
- 2 '1/2-x, 1/2-y, z'
- 3 '1/2-x, y, z'
- 4 '-x, -y, -z'
- 5 '-x, 1/2+y, -z'
- 6 '1/2-y, 1/2-x, z'
- 7 '1/2-y, x, z'
- 8 '-y, -x, -z'
- 9 '-y, 1/2+x, -z'
- 10 '1/2+x, -y, -z'
- 11 '1/2+x, 1/2+y, -z'
- 12 'x, 1/2-y, z'
- 13 '1/2+y, -x, -z'
- 14 '1/2+y, 1/2+x, -z'
- 15 'y, 1/2-x, z'
- 16 'y, x, z'
-loop_
- _atom_type_symbol
- Cu
- Te
-loop_
- _atom_site_label
- _atom_site_type_symbol
- _atom_site_symmetry_multiplicity
- _atom_site_Wyckoff_symbol
- _atom_site_fract_x
- _atom_site_fract_y
- _atom_site_fract_z
- _atom_site_occupancy
- Cu2 Cu 2 c 0.25 0.25 0.27 0.4
- Te Te 2 c 0.25 0.25 0.715 1
- Cu1 Cu 2 a 0.75 0.25 0 1
-
-
-_exptl_crystal_colour 'purple red'
-_exptl_crystal_density_meas ?
-_exptl_crystal_density_diffrn 7.42
-_cell_measurement_temperature ?
-_cell_measurement_radiation 'X-rays, Cu Ka1'
-_cell_measurement_wavelength 1.5405
-_pd_proc_wavelength 1.5405
-_cell_measurement_reflns_used ?
-_diffrn_ambient_temperature ?
-_diffrn_measurement_device film
-_diffrn_measurement_device_type ?
-_diffrn_radiation_type 'X-rays, Cu Ka1'
-_diffrn_radiation_wavelength 1.5405
-_diffrn_reflns_number ?
-_exptl_absorpt_coefficient_mu ?
-_exptl_absorpt_correction_type ?
-_computing_structure_solution 'starting values from the literature'
-_refine_ls_number_parameters ?
-_refine_ls_number_reflns ?
-_refine_ls_R_factor_gt ?
-_refine_ls_wR_factor_gt ?
-_pd_proc_ls_proof_R_factor ?
-_pd_proc_ls_proof_wR_factor ?
-_refine_ls_R_I_factor ?
-
-# End of data set 2040845
-
+##############################################################################
+# #
+# Cu-Te # Cu1.4Te ht1 # 2040845 #
+# #
+##############################################################################
+# #
+# Pearson's Crystal Data #
+# Crystal Structure Database for Inorganic Compounds (on DVD) #
+# Release 2017/18 #
+# Editors: Pierre Villars and Karin Cenzual #
+# #
+# Copyright (c) ASM International & Material Phases Data System (MPDS), #
+# Switzerland & National Institute for Materials Science (NIMS), Japan, 2017 #
+# All rights reserved. Version 2017.08 #
+# #
+# This copy of Pearson's Crystal Data is licensed to: #
+# University of Alberta, Chemistry Department, 1-5 Installations License #
+# #
+##############################################################################
+
+data_2040845
+_audit_creation_date 2018-09-07
+_audit_creation_method
+;
+Pearson's Crystal Data browser
+;
+#_database_code_PCD 2040845
+
+# Entry summary
+
+_chemical_formula_structural 'Cu~1.4~ Te'
+_chemical_formula_sum 'Cu1.40 Te'
+_chemical_name_mineral rickardite
+_chemical_compound_source synthetic
+_chemical_name_structure_type Cu~2~Sb,tP6,129
+_chemical_formula_weight 216.6
+
+# Bibliographic data
+
+_publ_section_title
+'Crystal structure of rickardite, Cu~4-x~Te~2~'
+_journal_coden_ASTM AMMIAY
+_journal_name_full 'Am. Mineral.'
+_journal_year 1949
+_journal_volume 34
+_journal_page_first 441
+_journal_page_last 451
+_journal_language English
+loop_
+ _publ_author_name
+ _publ_author_address
+'Forman S.A.'
+;
+Toronto University
+Toronto
+Canada
+;
+'Peacock M.A.'
+;
+Toronto University
+Toronto
+Canada
+;
+
+# Standardized crystallographic data
+
+_cell_length_a 3.98
+_cell_length_b 3.98
+_cell_length_c 6.12
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_volume 96.94
+_cell_formula_units_Z 2
+_space_group_IT_number 129
+_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)'
+loop_
+ _space_group_symop_id
+ _space_group_symop_operation_xyz
+ 1 'x, y, z'
+ 2 '1/2-x, 1/2-y, z'
+ 3 '1/2-x, y, z'
+ 4 '-x, -y, -z'
+ 5 '-x, 1/2+y, -z'
+ 6 '1/2-y, 1/2-x, z'
+ 7 '1/2-y, x, z'
+ 8 '-y, -x, -z'
+ 9 '-y, 1/2+x, -z'
+ 10 '1/2+x, -y, -z'
+ 11 '1/2+x, 1/2+y, -z'
+ 12 'x, 1/2-y, z'
+ 13 '1/2+y, -x, -z'
+ 14 '1/2+y, 1/2+x, -z'
+ 15 'y, 1/2-x, z'
+ 16 'y, x, z'
+loop_
+ _atom_type_symbol
+ Cu
+ Te
+loop_
+ _atom_site_label
+ _atom_site_type_symbol
+ _atom_site_symmetry_multiplicity
+ _atom_site_Wyckoff_symbol
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Cu2 Cu 2 c 0.25 0.25 0.27 0.4
+ Te Te 2 c 0.25 0.25 0.715 1
+ Cu1 Cu 2 a 0.75 0.25 0 1
+
+
+_exptl_crystal_colour 'purple red'
+_exptl_crystal_density_meas ?
+_exptl_crystal_density_diffrn 7.42
+_cell_measurement_temperature ?
+_cell_measurement_radiation 'X-rays, Cu Ka1'
+_cell_measurement_wavelength 1.5405
+_pd_proc_wavelength 1.5405
+_cell_measurement_reflns_used ?
+_diffrn_ambient_temperature ?
+_diffrn_measurement_device film
+_diffrn_measurement_device_type ?
+_diffrn_radiation_type 'X-rays, Cu Ka1'
+_diffrn_radiation_wavelength 1.5405
+_diffrn_reflns_number ?
+_exptl_absorpt_coefficient_mu ?
+_exptl_absorpt_correction_type ?
+_computing_structure_solution 'starting values from the literature'
+_refine_ls_number_parameters ?
+_refine_ls_number_reflns ?
+_refine_ls_R_factor_gt ?
+_refine_ls_wR_factor_gt ?
+_pd_proc_ls_proof_R_factor ?
+_pd_proc_ls_proof_wR_factor ?
+_refine_ls_R_I_factor ?
+
+# End of data set 2040845
+
diff --git a/tests/files/Fe.cif b/tests/files/Fe.cif
index a2f2437650f..00a0cdfbc04 100644
--- a/tests/files/Fe.cif
+++ b/tests/files/Fe.cif
@@ -1,153 +1,153 @@
-data_53802-ICSD
-#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
-#Commerce on behalf of the United States. All rights reserved.
-_database_code_ICSD 53802
-_audit_creation_date 2003/04/01
-_audit_update_record 2006/04/01
-_chemical_name_systematic 'Iron - Alpha'
-_chemical_formula_structural Fe
-_chemical_formula_sum Fe1
-_chemical_name_mineral Iron
-_publ_section_title 'Crystal structure of alpha-iron'
-loop_
-_citation_id
-_citation_journal_abbrev
-_citation_year
-_citation_journal_volume
-_citation_page_first
-_citation_page_last
-_citation_journal_id_ASTM
-primary 'Physical Review (1,1893-132,1963/141,1966-188,1969)'
- 1917 10 661 696 PHRVAO
-2 'Zeitschrift fuer Physikalische Chemie (Leipzig)' 1921 98 181 210 ZPCLAH
-3 'Physical Review (1,1893-132,1963/141,1966-188,1969)' 1925 26 60 60 PHRVAO
-4 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
-_publ_author_name 'Hull, A.W.'
-_cell_length_a 2.866
-_cell_length_b 2.866
-_cell_length_c 2.866
-_cell_angle_alpha 90.
-_cell_angle_beta 90.
-_cell_angle_gamma 90.
-_cell_volume 23.54
-_cell_formula_units_Z 2
-_symmetry_space_group_name_H-M 'I m -3 m'
-_symmetry_Int_Tables_number 229
-loop_
-_symmetry_equiv_pos_site_id
-_symmetry_equiv_pos_as_xyz
- 1 'z, y, -x'
- 2 'y, x, -z'
- 3 'x, z, -y'
- 4 'z, x, -y'
- 5 'y, z, -x'
- 6 'x, y, -z'
- 7 'z, -y, x'
- 8 'y, -x, z'
- 9 'x, -z, y'
- 10 'z, -x, y'
- 11 'y, -z, x'
- 12 'x, -y, z'
- 13 '-z, y, x'
- 14 '-y, x, z'
- 15 '-x, z, y'
- 16 '-z, x, y'
- 17 '-y, z, x'
- 18 '-x, y, z'
- 19 '-z, -y, -x'
- 20 '-y, -x, -z'
- 21 '-x, -z, -y'
- 22 '-z, -x, -y'
- 23 '-y, -z, -x'
- 24 '-x, -y, -z'
- 25 '-z, -y, x'
- 26 '-y, -x, z'
- 27 '-x, -z, y'
- 28 '-z, -x, y'
- 29 '-y, -z, x'
- 30 '-x, -y, z'
- 31 '-z, y, -x'
- 32 '-y, x, -z'
- 33 '-x, z, -y'
- 34 '-z, x, -y'
- 35 '-y, z, -x'
- 36 '-x, y, -z'
- 37 'z, -y, -x'
- 38 'y, -x, -z'
- 39 'x, -z, -y'
- 40 'z, -x, -y'
- 41 'y, -z, -x'
- 42 'x, -y, -z'
- 43 'z, y, x'
- 44 'y, x, z'
- 45 'x, z, y'
- 46 'z, x, y'
- 47 'y, z, x'
- 48 'x, y, z'
- 49 'z+.5, y+.5, -x+.5'
- 50 'y+.5, x+.5, -z+.5'
- 51 'x+.5, z+.5, -y+.5'
- 52 'z+.5, x+.5, -y+.5'
- 53 'y+.5, z+.5, -x+.5'
- 54 'x+.5, y+.5, -z+.5'
- 55 'z+.5, -y+.5, x+.5'
- 56 'y+.5, -x+.5, z+.5'
- 57 'x+.5, -z+.5, y+.5'
- 58 'z+.5, -x+.5, y+.5'
- 59 'y+.5, -z+.5, x+.5'
- 60 'x+.5, -y+.5, z+.5'
- 61 '-z+.5, y+.5, x+.5'
- 62 '-y+.5, x+.5, z+.5'
- 63 '-x+.5, z+.5, y+.5'
- 64 '-z+.5, x+.5, y+.5'
- 65 '-y+.5, z+.5, x+.5'
- 66 '-x+.5, y+.5, z+.5'
- 67 '-z+.5, -y+.5, -x+.5'
- 68 '-y+.5, -x+.5, -z+.5'
- 69 '-x+.5, -z+.5, -y+.5'
- 70 '-z+.5, -x+.5, -y+.5'
- 71 '-y+.5, -z+.5, -x+.5'
- 72 '-x+.5, -y+.5, -z+.5'
- 73 '-z+.5, -y+.5, x+.5'
- 74 '-y+.5, -x+.5, z+.5'
- 75 '-x+.5, -z+.5, y+.5'
- 76 '-z+.5, -x+.5, y+.5'
- 77 '-y+.5, -z+.5, x+.5'
- 78 '-x+.5, -y+.5, z+.5'
- 79 '-z+.5, y+.5, -x+.5'
- 80 '-y+.5, x+.5, -z+.5'
- 81 '-x+.5, z+.5, -y+.5'
- 82 '-z+.5, x+.5, -y+.5'
- 83 '-y+.5, z+.5, -x+.5'
- 84 '-x+.5, y+.5, -z+.5'
- 85 'z+.5, -y+.5, -x+.5'
- 86 'y+.5, -x+.5, -z+.5'
- 87 'x+.5, -z+.5, -y+.5'
- 88 'z+.5, -x+.5, -y+.5'
- 89 'y+.5, -z+.5, -x+.5'
- 90 'x+.5, -y+.5, -z+.5'
- 91 'z+.5, y+.5, x+.5'
- 92 'y+.5, x+.5, z+.5'
- 93 'x+.5, z+.5, y+.5'
- 94 'z+.5, x+.5, y+.5'
- 95 'y+.5, z+.5, x+.5'
- 96 'x+.5, y+.5, z+.5'
-loop_
-_atom_type_symbol
-_atom_type_oxidation_number
-Fe0+ 0
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_symmetry_multiplicity
-_atom_site_Wyckoff_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_occupancy
-_atom_site_attached_hydrogens
-Fe1 Fe0+ 2 a 0 0 0 1. 0
-
-#End of data_53802-ICSD
-
-
+data_53802-ICSD
+#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
+#Commerce on behalf of the United States. All rights reserved.
+_database_code_ICSD 53802
+_audit_creation_date 2003/04/01
+_audit_update_record 2006/04/01
+_chemical_name_systematic 'Iron - Alpha'
+_chemical_formula_structural Fe
+_chemical_formula_sum Fe1
+_chemical_name_mineral Iron
+_publ_section_title 'Crystal structure of alpha-iron'
+loop_
+_citation_id
+_citation_journal_abbrev
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Physical Review (1,1893-132,1963/141,1966-188,1969)'
+ 1917 10 661 696 PHRVAO
+2 'Zeitschrift fuer Physikalische Chemie (Leipzig)' 1921 98 181 210 ZPCLAH
+3 'Physical Review (1,1893-132,1963/141,1966-188,1969)' 1925 26 60 60 PHRVAO
+4 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
+_publ_author_name 'Hull, A.W.'
+_cell_length_a 2.866
+_cell_length_b 2.866
+_cell_length_c 2.866
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 23.54
+_cell_formula_units_Z 2
+_symmetry_space_group_name_H-M 'I m -3 m'
+_symmetry_Int_Tables_number 229
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+ 1 'z, y, -x'
+ 2 'y, x, -z'
+ 3 'x, z, -y'
+ 4 'z, x, -y'
+ 5 'y, z, -x'
+ 6 'x, y, -z'
+ 7 'z, -y, x'
+ 8 'y, -x, z'
+ 9 'x, -z, y'
+ 10 'z, -x, y'
+ 11 'y, -z, x'
+ 12 'x, -y, z'
+ 13 '-z, y, x'
+ 14 '-y, x, z'
+ 15 '-x, z, y'
+ 16 '-z, x, y'
+ 17 '-y, z, x'
+ 18 '-x, y, z'
+ 19 '-z, -y, -x'
+ 20 '-y, -x, -z'
+ 21 '-x, -z, -y'
+ 22 '-z, -x, -y'
+ 23 '-y, -z, -x'
+ 24 '-x, -y, -z'
+ 25 '-z, -y, x'
+ 26 '-y, -x, z'
+ 27 '-x, -z, y'
+ 28 '-z, -x, y'
+ 29 '-y, -z, x'
+ 30 '-x, -y, z'
+ 31 '-z, y, -x'
+ 32 '-y, x, -z'
+ 33 '-x, z, -y'
+ 34 '-z, x, -y'
+ 35 '-y, z, -x'
+ 36 '-x, y, -z'
+ 37 'z, -y, -x'
+ 38 'y, -x, -z'
+ 39 'x, -z, -y'
+ 40 'z, -x, -y'
+ 41 'y, -z, -x'
+ 42 'x, -y, -z'
+ 43 'z, y, x'
+ 44 'y, x, z'
+ 45 'x, z, y'
+ 46 'z, x, y'
+ 47 'y, z, x'
+ 48 'x, y, z'
+ 49 'z+.5, y+.5, -x+.5'
+ 50 'y+.5, x+.5, -z+.5'
+ 51 'x+.5, z+.5, -y+.5'
+ 52 'z+.5, x+.5, -y+.5'
+ 53 'y+.5, z+.5, -x+.5'
+ 54 'x+.5, y+.5, -z+.5'
+ 55 'z+.5, -y+.5, x+.5'
+ 56 'y+.5, -x+.5, z+.5'
+ 57 'x+.5, -z+.5, y+.5'
+ 58 'z+.5, -x+.5, y+.5'
+ 59 'y+.5, -z+.5, x+.5'
+ 60 'x+.5, -y+.5, z+.5'
+ 61 '-z+.5, y+.5, x+.5'
+ 62 '-y+.5, x+.5, z+.5'
+ 63 '-x+.5, z+.5, y+.5'
+ 64 '-z+.5, x+.5, y+.5'
+ 65 '-y+.5, z+.5, x+.5'
+ 66 '-x+.5, y+.5, z+.5'
+ 67 '-z+.5, -y+.5, -x+.5'
+ 68 '-y+.5, -x+.5, -z+.5'
+ 69 '-x+.5, -z+.5, -y+.5'
+ 70 '-z+.5, -x+.5, -y+.5'
+ 71 '-y+.5, -z+.5, -x+.5'
+ 72 '-x+.5, -y+.5, -z+.5'
+ 73 '-z+.5, -y+.5, x+.5'
+ 74 '-y+.5, -x+.5, z+.5'
+ 75 '-x+.5, -z+.5, y+.5'
+ 76 '-z+.5, -x+.5, y+.5'
+ 77 '-y+.5, -z+.5, x+.5'
+ 78 '-x+.5, -y+.5, z+.5'
+ 79 '-z+.5, y+.5, -x+.5'
+ 80 '-y+.5, x+.5, -z+.5'
+ 81 '-x+.5, z+.5, -y+.5'
+ 82 '-z+.5, x+.5, -y+.5'
+ 83 '-y+.5, z+.5, -x+.5'
+ 84 '-x+.5, y+.5, -z+.5'
+ 85 'z+.5, -y+.5, -x+.5'
+ 86 'y+.5, -x+.5, -z+.5'
+ 87 'x+.5, -z+.5, -y+.5'
+ 88 'z+.5, -x+.5, -y+.5'
+ 89 'y+.5, -z+.5, -x+.5'
+ 90 'x+.5, -y+.5, -z+.5'
+ 91 'z+.5, y+.5, x+.5'
+ 92 'y+.5, x+.5, z+.5'
+ 93 'x+.5, z+.5, y+.5'
+ 94 'z+.5, x+.5, y+.5'
+ 95 'y+.5, z+.5, x+.5'
+ 96 'x+.5, y+.5, z+.5'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Fe0+ 0
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Fe1 Fe0+ 2 a 0 0 0 1. 0
+
+#End of data_53802-ICSD
+
+
diff --git a/tests/files/ICSD59959.cif b/tests/files/ICSD59959.cif
index 1bb9fad74f0..f38b2c194da 100644
--- a/tests/files/ICSD59959.cif
+++ b/tests/files/ICSD59959.cif
@@ -1,125 +1,125 @@
-
-#(C) 2016 by Fachinformationszentrum Karlsruhe. All rights reserved.
-data_59959-ICSD
-_database_code_ICSD 59959
-_audit_creation_date 2005-10-01
-_chemical_name_systematic 'Potassium manganese trifluoride'
-_chemical_formula_structural 'K Mn F3'
-_chemical_formula_sum 'F3 K1 Mn1'
-_chemical_name_structure_type Perovskite-CaTiO3
-_exptl_crystal_density_diffrn 3.42
-_cell_measurement_temperature 298.
-_publ_section_title
-
-;
-Electron density and electrostatic potential of K Mn F3: a phase-transition
-study
-;
-loop_
-_citation_id
-_citation_journal_full
-_citation_year
-_citation_journal_volume
-_citation_page_first
-_citation_page_last
-_citation_journal_id_ASTM
-primary 'Acta Crystallographica, Section B: Structural Science' 2004 60 359 368
-ASBSDK
-loop_
-_publ_author_name
-'Ivanov, Y.'
-'Nimura, T.'
-'Tanaka, K.'
-_cell_length_a 4.1869(5)
-_cell_length_b 4.1869(5)
-_cell_length_c 4.1869(5)
-_cell_angle_alpha 90.
-_cell_angle_beta 90.
-_cell_angle_gamma 90.
-_cell_volume 73.4
-_cell_formula_units_Z 1
-_symmetry_space_group_name_H-M 'P m -3 m'
-_symmetry_Int_Tables_number 221
-_refine_ls_R_factor_all 0.0053
-loop_
-_symmetry_equiv_pos_site_id
-_symmetry_equiv_pos_as_xyz
-1 'z, y, -x'
-2 'y, x, -z'
-3 'x, z, -y'
-4 'z, x, -y'
-5 'y, z, -x'
-6 'x, y, -z'
-7 'z, -y, x'
-8 'y, -x, z'
-9 'x, -z, y'
-10 'z, -x, y'
-11 'y, -z, x'
-12 'x, -y, z'
-13 '-z, y, x'
-14 '-y, x, z'
-15 '-x, z, y'
-16 '-z, x, y'
-17 '-y, z, x'
-18 '-x, y, z'
-19 '-z, -y, -x'
-20 '-y, -x, -z'
-21 '-x, -z, -y'
-22 '-z, -x, -y'
-23 '-y, -z, -x'
-24 '-x, -y, -z'
-25 '-z, -y, x'
-26 '-y, -x, z'
-27 '-x, -z, y'
-28 '-z, -x, y'
-29 '-y, -z, x'
-30 '-x, -y, z'
-31 '-z, y, -x'
-32 '-y, x, -z'
-33 '-x, z, -y'
-34 '-z, x, -y'
-35 '-y, z, -x'
-36 '-x, y, -z'
-37 'z, -y, -x'
-38 'y, -x, -z'
-39 'x, -z, -y'
-40 'z, -x, -y'
-41 'y, -z, -x'
-42 'x, -y, -z'
-43 'z, y, x'
-44 'y, x, z'
-45 'x, z, y'
-46 'z, x, y'
-47 'y, z, x'
-48 'x, y, z'
-loop_
-_atom_type_symbol
-_atom_type_oxidation_number
-F1- -1
-K1+ 1
-Mn2+ 2
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_symmetry_multiplicity
-_atom_site_Wyckoff_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_B_iso_or_equiv
-_atom_site_occupancy
-_atom_site_attached_hydrogens
-F1 F1- 3 d .5 . . .0231(5) 1. 0
-K1 K1+ 1 b .5 .5 .5 .01619(5) 1. 0
-Mn1 Mn2+ 1 a . . . .00631(4) 1. 0
-loop_
-_atom_site_aniso_label
-_atom_site_aniso_type_symbol
-_atom_site_aniso_U_11
-_atom_site_aniso_U_22
-_atom_site_aniso_U_33
-_atom_site_aniso_U_12
-_atom_site_aniso_U_13
-_atom_site_aniso_U_23
-F1 F1- .0068(2) .0313(3) .0313(3) . . .
+
+#(C) 2016 by Fachinformationszentrum Karlsruhe. All rights reserved.
+data_59959-ICSD
+_database_code_ICSD 59959
+_audit_creation_date 2005-10-01
+_chemical_name_systematic 'Potassium manganese trifluoride'
+_chemical_formula_structural 'K Mn F3'
+_chemical_formula_sum 'F3 K1 Mn1'
+_chemical_name_structure_type Perovskite-CaTiO3
+_exptl_crystal_density_diffrn 3.42
+_cell_measurement_temperature 298.
+_publ_section_title
+
+;
+Electron density and electrostatic potential of K Mn F3: a phase-transition
+study
+;
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Acta Crystallographica, Section B: Structural Science' 2004 60 359 368
+ASBSDK
+loop_
+_publ_author_name
+'Ivanov, Y.'
+'Nimura, T.'
+'Tanaka, K.'
+_cell_length_a 4.1869(5)
+_cell_length_b 4.1869(5)
+_cell_length_c 4.1869(5)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 73.4
+_cell_formula_units_Z 1
+_symmetry_space_group_name_H-M 'P m -3 m'
+_symmetry_Int_Tables_number 221
+_refine_ls_R_factor_all 0.0053
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'z, y, -x'
+2 'y, x, -z'
+3 'x, z, -y'
+4 'z, x, -y'
+5 'y, z, -x'
+6 'x, y, -z'
+7 'z, -y, x'
+8 'y, -x, z'
+9 'x, -z, y'
+10 'z, -x, y'
+11 'y, -z, x'
+12 'x, -y, z'
+13 '-z, y, x'
+14 '-y, x, z'
+15 '-x, z, y'
+16 '-z, x, y'
+17 '-y, z, x'
+18 '-x, y, z'
+19 '-z, -y, -x'
+20 '-y, -x, -z'
+21 '-x, -z, -y'
+22 '-z, -x, -y'
+23 '-y, -z, -x'
+24 '-x, -y, -z'
+25 '-z, -y, x'
+26 '-y, -x, z'
+27 '-x, -z, y'
+28 '-z, -x, y'
+29 '-y, -z, x'
+30 '-x, -y, z'
+31 '-z, y, -x'
+32 '-y, x, -z'
+33 '-x, z, -y'
+34 '-z, x, -y'
+35 '-y, z, -x'
+36 '-x, y, -z'
+37 'z, -y, -x'
+38 'y, -x, -z'
+39 'x, -z, -y'
+40 'z, -x, -y'
+41 'y, -z, -x'
+42 'x, -y, -z'
+43 'z, y, x'
+44 'y, x, z'
+45 'x, z, y'
+46 'z, x, y'
+47 'y, z, x'
+48 'x, y, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+F1- -1
+K1+ 1
+Mn2+ 2
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+F1 F1- 3 d .5 . . .0231(5) 1. 0
+K1 K1+ 1 b .5 .5 .5 .01619(5) 1. 0
+Mn1 Mn2+ 1 a . . . .00631(4) 1. 0
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_type_symbol
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+F1 F1- .0068(2) .0313(3) .0313(3) . . .
#End of TTdata_59959-ICSD
\ No newline at end of file
diff --git a/tests/files/INCAR.lobster b/tests/files/INCAR.lobster
index b363d33b2fb..c04db2133b4 100644
--- a/tests/files/INCAR.lobster
+++ b/tests/files/INCAR.lobster
@@ -1,20 +1,20 @@
-ALGO = Normal
-EDIFF = 1e-07
-EDIFFG = 1e-05
-ENCUT = 520
-IBRION = 2
-ISIF = 3
-ISMEAR = 0
-ISPIN = 2
-ISYM = 2
-LCHARG = False
-LORBIT = 11
-LWAVE = False
-NBANDS = 9
-NELM = 200
-NELMIN = 4
-NPAR = 4
-NSW = 500
-POTIM = 0.5
-PREC = Accurate
-SIGMA = 0.1
+ALGO = Normal
+EDIFF = 1e-07
+EDIFFG = 1e-05
+ENCUT = 520
+IBRION = 2
+ISIF = 3
+ISMEAR = 0
+ISPIN = 2
+ISYM = 2
+LCHARG = False
+LORBIT = 11
+LWAVE = False
+NBANDS = 9
+NELM = 200
+NELMIN = 4
+NPAR = 4
+NSW = 500
+POTIM = 0.5
+PREC = Accurate
+SIGMA = 0.1
diff --git a/tests/files/INCAR.lobster2 b/tests/files/INCAR.lobster2
index d96090d94e6..ca88c87dc10 100644
--- a/tests/files/INCAR.lobster2
+++ b/tests/files/INCAR.lobster2
@@ -1,20 +1,20 @@
-ALGO = Normal
-EDIFF = 1e-07
-EDIFFG = 1e-05
-ENCUT = 520
-IBRION = 2
-ISIF = 3
-ISMEAR = -5
-ISPIN = 2
-ISYM = 2
-LCHARG = False
-LORBIT = 11
-LWAVE = False
-NBANDS = 9
-NELM = 200
-NELMIN = 4
-NPAR = 4
-NSW = 500
-POTIM = 0.5
-PREC = Accurate
-SIGMA = 0.1
+ALGO = Normal
+EDIFF = 1e-07
+EDIFFG = 1e-05
+ENCUT = 520
+IBRION = 2
+ISIF = 3
+ISMEAR = -5
+ISPIN = 2
+ISYM = 2
+LCHARG = False
+LORBIT = 11
+LWAVE = False
+NBANDS = 9
+NELM = 200
+NELMIN = 4
+NPAR = 4
+NSW = 500
+POTIM = 0.5
+PREC = Accurate
+SIGMA = 0.1
diff --git a/tests/files/INCAR.lobster3 b/tests/files/INCAR.lobster3
index d5f39ca02f8..81b36c1b7c5 100644
--- a/tests/files/INCAR.lobster3
+++ b/tests/files/INCAR.lobster3
@@ -1,19 +1,19 @@
-ALGO = Normal
-EDIFF = 1e-07
-EDIFFG = 1e-05
-ENCUT = 520
-IBRION = 2
-ISIF = 3
-ISMEAR = 0
-ISPIN = 2
-ISYM = 2
-LCHARG = False
-LORBIT = 11
-LWAVE = False
-NELM = 200
-NELMIN = 4
-NPAR = 4
-NSW = 500
-POTIM = 0.5
-PREC = Accurate
-SIGMA = 0.1
+ALGO = Normal
+EDIFF = 1e-07
+EDIFFG = 1e-05
+ENCUT = 520
+IBRION = 2
+ISIF = 3
+ISMEAR = 0
+ISPIN = 2
+ISYM = 2
+LCHARG = False
+LORBIT = 11
+LWAVE = False
+NELM = 200
+NELMIN = 4
+NPAR = 4
+NSW = 500
+POTIM = 0.5
+PREC = Accurate
+SIGMA = 0.1
diff --git a/tests/files/POSCAR.Fe3O4 b/tests/files/POSCAR.Fe3O4
index 0a2e4419a0c..9a781fb4c04 100644
--- a/tests/files/POSCAR.Fe3O4
+++ b/tests/files/POSCAR.Fe3O4
@@ -1,22 +1,22 @@
-Fe6 O8
-1.0
-2.954420 0.000000 0.000000
--1.477210 4.896343 0.000000
-0.000000 0.000000 9.994342
-Fe O
-6 8
-direct
-0.132170 0.264340 0.575230 Fe
-0.867830 0.735659 0.424770 Fe
-0.867830 0.735659 0.075229 Fe
-0.132170 0.264340 0.924770 Fe
-0.617925 0.235849 0.250000 Fe
-0.382075 0.764150 0.750000 Fe
-0.500000 0.000000 0.500000 O
-0.500000 0.000000 0.000000 O
-0.229063 0.458125 0.112561 O
-0.770938 0.541874 0.887439 O
-0.770938 0.541874 0.612561 O
-0.229063 0.458125 0.387440 O
-0.038558 0.077117 0.750000 O
-0.961442 0.922883 0.250000 O
+Fe6 O8
+1.0
+2.954420 0.000000 0.000000
+-1.477210 4.896343 0.000000
+0.000000 0.000000 9.994342
+Fe O
+6 8
+direct
+0.132170 0.264340 0.575230 Fe
+0.867830 0.735659 0.424770 Fe
+0.867830 0.735659 0.075229 Fe
+0.132170 0.264340 0.924770 Fe
+0.617925 0.235849 0.250000 Fe
+0.382075 0.764150 0.750000 Fe
+0.500000 0.000000 0.500000 O
+0.500000 0.000000 0.000000 O
+0.229063 0.458125 0.112561 O
+0.770938 0.541874 0.887439 O
+0.770938 0.541874 0.612561 O
+0.229063 0.458125 0.387440 O
+0.038558 0.077117 0.750000 O
+0.961442 0.922883 0.250000 O
diff --git a/tests/files/POSCAR.lobster.nonspin_DOS b/tests/files/POSCAR.lobster.nonspin_DOS
index 58a9fb06017..df8199eab36 100644
--- a/tests/files/POSCAR.lobster.nonspin_DOS
+++ b/tests/files/POSCAR.lobster.nonspin_DOS
@@ -1,10 +1,10 @@
-K1 F1
-1.0
-3.321499 0.000000 1.917668
-1.107166 3.131539 1.917668
-0.000000 0.000000 3.835336
-F K
-1 1
-direct
-0.500000 0.500000 0.500000 F
-0.000000 0.000000 0.000000 K
+K1 F1
+1.0
+3.321499 0.000000 1.917668
+1.107166 3.131539 1.917668
+0.000000 0.000000 3.835336
+F K
+1 1
+direct
+0.500000 0.500000 0.500000 F
+0.000000 0.000000 0.000000 K
diff --git a/tests/files/POSCAR.lobster.spin_DOS b/tests/files/POSCAR.lobster.spin_DOS
index 58a9fb06017..df8199eab36 100644
--- a/tests/files/POSCAR.lobster.spin_DOS
+++ b/tests/files/POSCAR.lobster.spin_DOS
@@ -1,10 +1,10 @@
-K1 F1
-1.0
-3.321499 0.000000 1.917668
-1.107166 3.131539 1.917668
-0.000000 0.000000 3.835336
-F K
-1 1
-direct
-0.500000 0.500000 0.500000 F
-0.000000 0.000000 0.000000 K
+K1 F1
+1.0
+3.321499 0.000000 1.917668
+1.107166 3.131539 1.917668
+0.000000 0.000000 3.835336
+F K
+1 1
+direct
+0.500000 0.500000 0.500000 F
+0.000000 0.000000 0.000000 K
diff --git a/tests/files/abinit/O.GGA_PBE-JTH-paw.xml b/tests/files/abinit/O.GGA_PBE-JTH-paw.xml
index 9e074f91928..044549f5929 100644
--- a/tests/files/abinit/O.GGA_PBE-JTH-paw.xml
+++ b/tests/files/abinit/O.GGA_PBE-JTH-paw.xml
@@ -1,7742 +1,7742 @@
-
-
-
-
-
-)
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
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diff --git a/tests/files/cohp/POSCAR.GaAs b/tests/files/cohp/POSCAR.GaAs
index 0e9ec939fe9..43c7f2ac371 100644
--- a/tests/files/cohp/POSCAR.GaAs
+++ b/tests/files/cohp/POSCAR.GaAs
@@ -1,10 +1,10 @@
-Ga1 As1
-1.0
-0.000000 2.875091 2.875091
-2.875091 0.000000 2.875091
-2.875091 2.875091 0.000000
-Ga As
-1 1
-direct
-0.000000 0.000000 0.000000 Ga
-0.250000 0.250000 0.250000 As
+Ga1 As1
+1.0
+0.000000 2.875091 2.875091
+2.875091 0.000000 2.875091
+2.875091 2.875091 0.000000
+Ga As
+1 1
+direct
+0.000000 0.000000 0.000000 Ga
+0.250000 0.250000 0.250000 As
diff --git a/tests/files/cohp/POSCAR.Li b/tests/files/cohp/POSCAR.Li
index cd2191e7dce..ee8348c78f0 100644
--- a/tests/files/cohp/POSCAR.Li
+++ b/tests/files/cohp/POSCAR.Li
@@ -1,9 +1,9 @@
-Li1
-1.0
--1.713409 1.713409 1.713409
-1.713409 -1.713409 1.713409
-1.713409 1.713409 -1.713409
-Li
-1
-direct
-0.000000 0.000000 0.000000 Li
+Li1
+1.0
+-1.713409 1.713409 1.713409
+1.713409 -1.713409 1.713409
+1.713409 1.713409 -1.713409
+Li
+1
+direct
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diff --git a/tests/files/cohp/environments/CHARGE.lobster.mp_632319.gz b/tests/files/cohp/environments/CHARGE.lobster.mp_632319.gz
old mode 100644
new mode 100755
diff --git a/tests/files/cohp/environments/ICOBILIST.lobster.mp_470.gz b/tests/files/cohp/environments/ICOBILIST.lobster.mp_470.gz
old mode 100644
new mode 100755
diff --git a/tests/files/cohp/environments/ICOHPLIST.lobster.mp_632319.gz b/tests/files/cohp/environments/ICOHPLIST.lobster.mp_632319.gz
old mode 100644
new mode 100755
diff --git a/tests/files/cohp/environments/POSCAR.mp_470.gz b/tests/files/cohp/environments/POSCAR.mp_470.gz
old mode 100644
new mode 100755
diff --git a/tests/files/cohp/environments/POSCAR.mp_632319.gz b/tests/files/cohp/environments/POSCAR.mp_632319.gz
old mode 100644
new mode 100755
diff --git a/tests/files/cohp/lobsterin.3 b/tests/files/cohp/lobsterin.3
index 12336a2b170..e0ca783e1d8 100644
--- a/tests/files/cohp/lobsterin.3
+++ b/tests/files/cohp/lobsterin.3
@@ -1,6 +1,6 @@
-COHPstartEnergy -15.0
-COHPendEnergy 5.0
-basisSet pbeVaspFit2015
-gaussianSmearingWidth 0.1
-basisfunctions Fe 3d 4p 4s
+COHPstartEnergy -15.0
+COHPendEnergy 5.0
+basisSet pbeVaspFit2015
+gaussianSmearingWidth 0.1
+basisfunctions Fe 3d 4p 4s
basisfunctions Co 3d 4p 4s
\ No newline at end of file
diff --git a/tests/files/cohp/lobsterout_doscar_lso b/tests/files/cohp/lobsterout_doscar_lso
old mode 100644
new mode 100755
diff --git a/tests/files/feff_radial_shell.xyz b/tests/files/feff_radial_shell.xyz
index 2858555676b..b72ad17accc 100644
--- a/tests/files/feff_radial_shell.xyz
+++ b/tests/files/feff_radial_shell.xyz
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diff --git a/tests/files/garnet.cif b/tests/files/garnet.cif
index f5995a1df32..044fbef11eb 100644
--- a/tests/files/garnet.cif
+++ b/tests/files/garnet.cif
@@ -1,159 +1,159 @@
-data_86350-ICSD
-#2017 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
-#Commerce on behalf of the United States. All rights reserved.
-_database_code_ICSD 86350
-_audit_creation_date 1999/11/30
-_chemical_name_systematic 'Tricalcium Dialuminium Trisilicate'
-_chemical_formula_structural 'Ca3 Al2 Si3 O12'
-_chemical_formula_sum 'Al2 Ca3 O12 Si3'
-_chemical_name_mineral Grossular
-_publ_section_title
-;
-Static lattice energy minimization and lattice dynamics calculations
-on aluminosilicate materials
-;
-loop_
-_citation_id
-_citation_journal_abbrev
-_citation_year
-_citation_journal_volume
-_citation_journal_issue
-_citation_page_first
-_citation_page_last
-_citation_journal_id_ASTM
-primary 'American Mineralogist' 1991 76 * 313 331 AMMIAY
-_publ_author_name 'Winkler, B.;Dove, M.T.;Leslie, M.'
-_cell_length_a 11.565
-_cell_length_b 11.565
-_cell_length_c 11.565
-_cell_angle_alpha 90.
-_cell_angle_beta 90.
-_cell_angle_gamma 90.
-_cell_volume 1546.81
-_cell_formula_units_Z 8
-_symmetry_space_group_name_H-M 'I a -3 d'
-_symmetry_Int_Tables_number 230
-loop_
-_symmetry_equiv_pos_site_id
-_symmetry_equiv_pos_as_xyz
- 1 '-z+3/4, y+1/4, x+3/4'
- 2 'z+3/4, -y+3/4, x+1/4'
- 3 'z+1/4, y+3/4, -x+3/4'
- 4 '-z+1/4, -y+1/4, -x+1/4'
- 5 'y+1/4, x+3/4, -z+3/4'
- 6 '-y+3/4, x+1/4, z+3/4'
- 7 'y+3/4, -x+3/4, z+1/4'
- 8 '-y+1/4, -x+1/4, -z+1/4'
- 9 'x+3/4, -z+3/4, y+1/4'
- 10 'x+1/4, z+3/4, -y+3/4'
- 11 '-x+3/4, z+1/4, y+3/4'
- 12 '-x+1/4, -z+1/4, -y+1/4'
- 13 'z+3/4, -y+1/4, -x+3/4'
- 14 '-z+3/4, y+3/4, -x+1/4'
- 15 '-z+1/4, -y+3/4, x+3/4'
- 16 'z+1/4, y+1/4, x+1/4'
- 17 '-y+1/4, -x+3/4, z+3/4'
- 18 'y+3/4, -x+1/4, -z+3/4'
- 19 '-y+3/4, x+3/4, -z+1/4'
- 20 'y+1/4, x+1/4, z+1/4'
- 21 '-x+3/4, z+3/4, -y+1/4'
- 22 '-x+1/4, -z+3/4, y+3/4'
- 23 'x+3/4, -z+1/4, -y+3/4'
- 24 'x+1/4, z+1/4, y+1/4'
- 25 '-z+1/2, x+1/2, y'
- 26 'z+1/2, x, -y+1/2'
- 27 'z, -x+1/2, y+1/2'
- 28 '-z, -x, -y'
- 29 'y, -z+1/2, x+1/2'
- 30 '-y+1/2, z+1/2, x'
- 31 'y+1/2, z, -x+1/2'
- 32 '-y, -z, -x'
- 33 'x+1/2, y, -z+1/2'
- 34 'x, -y+1/2, z+1/2'
- 35 '-x+1/2, y+1/2, z'
- 36 '-x, -y, -z'
- 37 'z+1/2, -x+1/2, -y'
- 38 '-z+1/2, -x, y+1/2'
- 39 '-z, x+1/2, -y+1/2'
- 40 'z, x, y'
- 41 '-y, z+1/2, -x+1/2'
- 42 'y+1/2, -z+1/2, -x'
- 43 '-y+1/2, -z, x+1/2'
- 44 'y, z, x'
- 45 '-x+1/2, -y, z+1/2'
- 46 '-x, y+1/2, -z+1/2'
- 47 'x+1/2, -y+1/2, -z'
- 48 'x, y, z'
- 49 '-z+1/4, y+3/4, x+1/4'
- 50 'z+1/4, -y+1/4, x+3/4'
- 51 'z+3/4, y+1/4, -x+1/4'
- 52 '-z+3/4, -y+3/4, -x+3/4'
- 53 'y+3/4, x+1/4, -z+1/4'
- 54 '-y+1/4, x+3/4, z+1/4'
- 55 'y+1/4, -x+1/4, z+3/4'
- 56 '-y+3/4, -x+3/4, -z+3/4'
- 57 'x+1/4, -z+1/4, y+3/4'
- 58 'x+3/4, z+1/4, -y+1/4'
- 59 '-x+1/4, z+3/4, y+1/4'
- 60 '-x+3/4, -z+3/4, -y+3/4'
- 61 'z+1/4, -y+3/4, -x+1/4'
- 62 '-z+1/4, y+1/4, -x+3/4'
- 63 '-z+3/4, -y+1/4, x+1/4'
- 64 'z+3/4, y+3/4, x+3/4'
- 65 '-y+3/4, -x+1/4, z+1/4'
- 66 'y+1/4, -x+3/4, -z+1/4'
- 67 '-y+1/4, x+1/4, -z+3/4'
- 68 'y+3/4, x+3/4, z+3/4'
- 69 '-x+1/4, z+1/4, -y+3/4'
- 70 '-x+3/4, -z+1/4, y+1/4'
- 71 'x+1/4, -z+3/4, -y+1/4'
- 72 'x+3/4, z+3/4, y+3/4'
- 73 '-z, x, y+1/2'
- 74 'z, x+1/2, -y'
- 75 'z+1/2, -x, y'
- 76 '-z+1/2, -x+1/2, -y+1/2'
- 77 'y+1/2, -z, x'
- 78 '-y, z, x+1/2'
- 79 'y, z+1/2, -x'
- 80 '-y+1/2, -z+1/2, -x+1/2'
- 81 'x, y+1/2, -z'
- 82 'x+1/2, -y, z'
- 83 '-x, y, z+1/2'
- 84 '-x+1/2, -y+1/2, -z+1/2'
- 85 'z, -x, -y+1/2'
- 86 '-z, -x+1/2, y'
- 87 '-z+1/2, x, -y'
- 88 'z+1/2, x+1/2, y+1/2'
- 89 '-y+1/2, z, -x'
- 90 'y, -z, -x+1/2'
- 91 '-y, -z+1/2, x'
- 92 'y+1/2, z+1/2, x+1/2'
- 93 '-x, -y+1/2, z'
- 94 '-x+1/2, y, -z'
- 95 'x, -y, -z+1/2'
- 96 'x+1/2, y+1/2, z+1/2'
-loop_
-_atom_type_symbol
-_atom_type_oxidation_number
-Al3+ 3
-Ca2+ 2
-O2- -2
-Si4+ 4
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_symmetry_multiplicity
-_atom_site_Wyckoff_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_occupancy
-_atom_site_attached_hydrogens
-Ca1 Ca2+ 24 c 0.125 0 0.25 1. 0
-Al1 Al3+ 16 a 0 0 0 1. 0
-Si1 Si4+ 24 d 0.375 0 0.25 1. 0
-O1 O2- 96 h 0.0356 0.0515 0.6506 1. 0
-
-#End of data_86350-ICSD
-
-
+data_86350-ICSD
+#2017 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
+#Commerce on behalf of the United States. All rights reserved.
+_database_code_ICSD 86350
+_audit_creation_date 1999/11/30
+_chemical_name_systematic 'Tricalcium Dialuminium Trisilicate'
+_chemical_formula_structural 'Ca3 Al2 Si3 O12'
+_chemical_formula_sum 'Al2 Ca3 O12 Si3'
+_chemical_name_mineral Grossular
+_publ_section_title
+;
+Static lattice energy minimization and lattice dynamics calculations
+on aluminosilicate materials
+;
+loop_
+_citation_id
+_citation_journal_abbrev
+_citation_year
+_citation_journal_volume
+_citation_journal_issue
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'American Mineralogist' 1991 76 * 313 331 AMMIAY
+_publ_author_name 'Winkler, B.;Dove, M.T.;Leslie, M.'
+_cell_length_a 11.565
+_cell_length_b 11.565
+_cell_length_c 11.565
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 1546.81
+_cell_formula_units_Z 8
+_symmetry_space_group_name_H-M 'I a -3 d'
+_symmetry_Int_Tables_number 230
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+ 1 '-z+3/4, y+1/4, x+3/4'
+ 2 'z+3/4, -y+3/4, x+1/4'
+ 3 'z+1/4, y+3/4, -x+3/4'
+ 4 '-z+1/4, -y+1/4, -x+1/4'
+ 5 'y+1/4, x+3/4, -z+3/4'
+ 6 '-y+3/4, x+1/4, z+3/4'
+ 7 'y+3/4, -x+3/4, z+1/4'
+ 8 '-y+1/4, -x+1/4, -z+1/4'
+ 9 'x+3/4, -z+3/4, y+1/4'
+ 10 'x+1/4, z+3/4, -y+3/4'
+ 11 '-x+3/4, z+1/4, y+3/4'
+ 12 '-x+1/4, -z+1/4, -y+1/4'
+ 13 'z+3/4, -y+1/4, -x+3/4'
+ 14 '-z+3/4, y+3/4, -x+1/4'
+ 15 '-z+1/4, -y+3/4, x+3/4'
+ 16 'z+1/4, y+1/4, x+1/4'
+ 17 '-y+1/4, -x+3/4, z+3/4'
+ 18 'y+3/4, -x+1/4, -z+3/4'
+ 19 '-y+3/4, x+3/4, -z+1/4'
+ 20 'y+1/4, x+1/4, z+1/4'
+ 21 '-x+3/4, z+3/4, -y+1/4'
+ 22 '-x+1/4, -z+3/4, y+3/4'
+ 23 'x+3/4, -z+1/4, -y+3/4'
+ 24 'x+1/4, z+1/4, y+1/4'
+ 25 '-z+1/2, x+1/2, y'
+ 26 'z+1/2, x, -y+1/2'
+ 27 'z, -x+1/2, y+1/2'
+ 28 '-z, -x, -y'
+ 29 'y, -z+1/2, x+1/2'
+ 30 '-y+1/2, z+1/2, x'
+ 31 'y+1/2, z, -x+1/2'
+ 32 '-y, -z, -x'
+ 33 'x+1/2, y, -z+1/2'
+ 34 'x, -y+1/2, z+1/2'
+ 35 '-x+1/2, y+1/2, z'
+ 36 '-x, -y, -z'
+ 37 'z+1/2, -x+1/2, -y'
+ 38 '-z+1/2, -x, y+1/2'
+ 39 '-z, x+1/2, -y+1/2'
+ 40 'z, x, y'
+ 41 '-y, z+1/2, -x+1/2'
+ 42 'y+1/2, -z+1/2, -x'
+ 43 '-y+1/2, -z, x+1/2'
+ 44 'y, z, x'
+ 45 '-x+1/2, -y, z+1/2'
+ 46 '-x, y+1/2, -z+1/2'
+ 47 'x+1/2, -y+1/2, -z'
+ 48 'x, y, z'
+ 49 '-z+1/4, y+3/4, x+1/4'
+ 50 'z+1/4, -y+1/4, x+3/4'
+ 51 'z+3/4, y+1/4, -x+1/4'
+ 52 '-z+3/4, -y+3/4, -x+3/4'
+ 53 'y+3/4, x+1/4, -z+1/4'
+ 54 '-y+1/4, x+3/4, z+1/4'
+ 55 'y+1/4, -x+1/4, z+3/4'
+ 56 '-y+3/4, -x+3/4, -z+3/4'
+ 57 'x+1/4, -z+1/4, y+3/4'
+ 58 'x+3/4, z+1/4, -y+1/4'
+ 59 '-x+1/4, z+3/4, y+1/4'
+ 60 '-x+3/4, -z+3/4, -y+3/4'
+ 61 'z+1/4, -y+3/4, -x+1/4'
+ 62 '-z+1/4, y+1/4, -x+3/4'
+ 63 '-z+3/4, -y+1/4, x+1/4'
+ 64 'z+3/4, y+3/4, x+3/4'
+ 65 '-y+3/4, -x+1/4, z+1/4'
+ 66 'y+1/4, -x+3/4, -z+1/4'
+ 67 '-y+1/4, x+1/4, -z+3/4'
+ 68 'y+3/4, x+3/4, z+3/4'
+ 69 '-x+1/4, z+1/4, -y+3/4'
+ 70 '-x+3/4, -z+1/4, y+1/4'
+ 71 'x+1/4, -z+3/4, -y+1/4'
+ 72 'x+3/4, z+3/4, y+3/4'
+ 73 '-z, x, y+1/2'
+ 74 'z, x+1/2, -y'
+ 75 'z+1/2, -x, y'
+ 76 '-z+1/2, -x+1/2, -y+1/2'
+ 77 'y+1/2, -z, x'
+ 78 '-y, z, x+1/2'
+ 79 'y, z+1/2, -x'
+ 80 '-y+1/2, -z+1/2, -x+1/2'
+ 81 'x, y+1/2, -z'
+ 82 'x+1/2, -y, z'
+ 83 '-x, y, z+1/2'
+ 84 '-x+1/2, -y+1/2, -z+1/2'
+ 85 'z, -x, -y+1/2'
+ 86 '-z, -x+1/2, y'
+ 87 '-z+1/2, x, -y'
+ 88 'z+1/2, x+1/2, y+1/2'
+ 89 '-y+1/2, z, -x'
+ 90 'y, -z, -x+1/2'
+ 91 '-y, -z+1/2, x'
+ 92 'y+1/2, z+1/2, x+1/2'
+ 93 '-x, -y+1/2, z'
+ 94 '-x+1/2, y, -z'
+ 95 'x, -y, -z+1/2'
+ 96 'x+1/2, y+1/2, z+1/2'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Al3+ 3
+Ca2+ 2
+O2- -2
+Si4+ 4
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Ca1 Ca2+ 24 c 0.125 0 0.25 1. 0
+Al1 Al3+ 16 a 0 0 0 1. 0
+Si1 Si4+ 24 d 0.375 0 0.25 1. 0
+O1 O2- 96 h 0.0356 0.0515 0.6506 1. 0
+
+#End of data_86350-ICSD
+
+
diff --git a/tests/files/gruneisen/eq/POSCAR_InP b/tests/files/gruneisen/eq/POSCAR_InP
index 07469e27fb8..ec765974399 100644
--- a/tests/files/gruneisen/eq/POSCAR_InP
+++ b/tests/files/gruneisen/eq/POSCAR_InP
@@ -1,13 +1,13 @@
-In1 P1
- 1.00000000000000
- 0.0000000000000000 2.9395449999999999 2.9395449999999999
- 2.9395449999999999 0.0000000000000000 2.9395449999999999
- 2.9395449999999999 2.9395449999999999 0.0000000000000000
- In P
- 1 1
-Direct
- 0.0000000000000000 0.0000000000000000 0.0000000000000000
- 0.7500000000000000 0.7500000000000000 0.7500000000000000
-
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
+In1 P1
+ 1.00000000000000
+ 0.0000000000000000 2.9395449999999999 2.9395449999999999
+ 2.9395449999999999 0.0000000000000000 2.9395449999999999
+ 2.9395449999999999 2.9395449999999999 0.0000000000000000
+ In P
+ 1 1
+Direct
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000
+ 0.7500000000000000 0.7500000000000000 0.7500000000000000
+
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
diff --git a/tests/files/gruneisen/gruneisen_eq_plus_minus_InP.yaml b/tests/files/gruneisen/gruneisen_eq_plus_minus_InP.yaml
index ba7c4ed2020..18b641e8676 100644
--- a/tests/files/gruneisen/gruneisen_eq_plus_minus_InP.yaml
+++ b/tests/files/gruneisen/gruneisen_eq_plus_minus_InP.yaml
@@ -1,12366 +1,12366 @@
-path:
-
-- nqpoint: 51
- phonon:
- - q-position: [ 0.0000000, 0.0000000, 0.0000000 ]
- distance: 0.0000000
- band:
- - # 1
- gruneisen: -869.6205282252
- frequency: -0.0000000405
- - # 2
- gruneisen: -18.0303503179
- frequency: 0.0000001668
- - # 3
- gruneisen: -22.9605201450
- frequency: 0.0000002490
- - # 4
- gruneisen: 1.3467761138
- frequency: 8.8671465808
- - # 5
- gruneisen: 1.3467761138
- frequency: 8.8671465808
- - # 6
- gruneisen: 1.7968129922
- frequency: 9.6655180629
-
- - q-position: [ 0.0100000, 0.0000000, 0.0100000 ]
- distance: 0.0048110
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- - # 1
- gruneisen: 0.9869760320
- frequency: 0.1033637796
- - # 2
- gruneisen: 0.4308842111
- frequency: 0.1564376899
- - # 3
- gruneisen: 3.4976850623
- frequency: 0.1033637796
- - # 4
- gruneisen: 1.3468787870
- frequency: 8.8677054880
- - # 5
- gruneisen: 1.3468787870
- frequency: 8.8677054880
- - # 6
- gruneisen: 1.7925299941
- frequency: 9.6676213374
-
- - q-position: [ 0.0200000, 0.0000000, 0.0200000 ]
- distance: 0.0096220
- band:
- - # 1
- gruneisen: 0.9830621215
- frequency: 0.2062967960
- - # 2
- gruneisen: 0.9830621215
- frequency: 0.2062967960
- - # 3
- gruneisen: 1.5307215827
- frequency: 0.3126391666
- - # 4
- gruneisen: 1.3471881061
- frequency: 8.8693766034
- - # 5
- gruneisen: 1.3471881061
- frequency: 8.8693766034
- - # 6
- gruneisen: 1.7798017420
- frequency: 9.6738743211
-
- - q-position: [ 0.0300000, 0.0000000, 0.0300000 ]
- distance: 0.0144330
- band:
- - # 1
- gruneisen: 0.9765035871
- frequency: 0.3083733419
- - # 2
- gruneisen: 0.9765035871
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- - # 3
- gruneisen: 1.5368172215
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- - # 4
- gruneisen: 1.3477079229
- frequency: 8.8721432293
- - # 5
- gruneisen: 1.3477079229
- frequency: 8.8721432293
- - # 6
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-
- - q-position: [ 0.0400000, 0.0000000, 0.0400000 ]
- distance: 0.0192440
- band:
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- distance: 0.0240550
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- - q-position: [ 0.0600000, 0.0000000, 0.0600000 ]
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- distance: 0.0336770
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diff --git a/tests/files/molecules/g305_hb.txt b/tests/files/molecules/g305_hb.txt
index a15b58427bf..4580fd84876 100644
--- a/tests/files/molecules/g305_hb.txt
+++ b/tests/files/molecules/g305_hb.txt
@@ -1,209 +1,209 @@
-%mem=800MB
-%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
-%chk=hbdimerg305test
-# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
-
-h2o dimer mp2(full)/631g* = -152.4102729
-
-0 1
-o1
-o2 o1 ro2
-h1 o1 rh1 o2 ah1
-h2 o1 rh2 h1 ah2 o2 th2
-h3 o2 rh3 o1 ah3 h1 th3
-h4 o2 rh4 o1 ah4 h1 th4
-
-ro2=2.91290214
- rh1=0.96749977
- ah1=112.69369153
- rh2=0.97503861
- ah2=104.20259982
- th2=0.01329262
- rh3=0.97060666
- ah3=97.6900632
- th3=127.27510116
- rh4=0.97060643
- ah4=97.70367754
- th4=-127.13866712
-
---link1--
-%mem=800MB
-%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
-%chk=hbdimerg305test
-# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
-
-methanol dimer mp2/631g* = -230.7195565
-
-0 1
-o1
-o2 o1 ro2
-c1 o1 rc1 o2 ac1
-c2 o2 rc2 o1 ac2 c1 tc2
-h1 o1 rh1 c1 ah1 o2 th1
-h2 o2 rh2 c2 ah2 o1 th2
-h3 c1 rh3 o1 ah3 h1 th3
-h4 c1 rh4 o1 ah4 h3 th4
-h5 c1 rh5 o1 ah5 h3 th5
-h6 c2 rh6 o2 ah6 h1 th6
-h7 c2 rh7 o2 ah7 h6 th7
-h8 c2 rh8 o2 ah8 h6 th8
-
-ro2=2.8480408
- rc1=1.41805069
- ac1=113.60679606
- rc2=1.43433789
- ac2=91.21325358
- tc2=-93.01228862
- rh1=0.97721451
- ah1=107.2938081
- th1=11.72498596
- rh2=0.97190576
- ah2=107.49963502
- th2=101.99500065
- rh3=1.09086615
- ah3=107.03676551
- th3=178.67711262
- rh4=1.09764098
- ah4=112.40671866
- th4=118.75878541
- rh5=1.09834115
- ah5=112.47824975
- th5=-118.72802221
- rh6=1.09407971
- ah6=111.29360783
- th6=196.63907435
- rh7=1.09345415
- ah7=111.5721988
- th7=123.32219252
- rh8=1.08895252
- ah8=106.02967512
- th8=-118.25833779
-
---link1--
-%mem=800MB
-%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
-%chk=hbdimerg305test
-# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
-
-acetone dimer c2 symmetry mp2(full)/6-31g* = -385.0901009
-
-0 1
-C,0,-0.000161868,0.002288944,-2.3918311785
- C,0,0.0005568798,0.0022260617,2.3918311785
- O,0,1.0537628289,-0.0834566477,-1.7650948857
- O,0,-1.0522458985,0.1007952412,1.7650948857
- C,0,-1.3454316637,0.0035711218,-1.7105598172
- C,0,1.3256116523,-0.2301148881,1.7105598172
- C,0,-0.0034436442,0.1070178341,-3.9000911053
- C,0,0.0219747794,0.1047940101,3.9000911053
- H,0,-1.2275399264,0.0093191151,-0.626650998
- H,0,1.210509084,-0.2039825345,0.626650998
- H,0,-1.9286103579,0.873970766,-2.0280224305
- H,0,2.0510738638,0.5257935122,2.0280224305
- H,0,-1.910033945,-0.8843978825,-2.015278442
- H,0,1.7274421569,-1.2026358053,2.015278442
- H,0,1.0183237844,0.0415946737,-4.2740695296
- H,0,-0.9956303186,0.2177928266,4.2740695296
- H,0,-0.6119410984,-0.6909064414,-4.3367488661
- H,0,0.4826696936,-0.7866724766,4.3367488661
- H,0,-0.4483346912,1.0583239082,-4.2088798148
- H,0,0.6252994979,0.9643930879,4.2088798148
-
---link1--
-%mem=800MB
-%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
-%chk=hbdimerg305test
-# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
-
-hcl dimer mp2(full)/6-31g* = -920.4074089
-
-0 1
-Cl,0,-0.4177422018,0.000128013,-1.9531158219
- H,0,-0.2799449094,0.0005097004,-0.6783028835
- Cl,0,0.3389323925,-0.0000396697,1.881178219
- H,0,1.6197116679,-0.0020115363,1.9012421342
-
---link1--
-%mem=800MB
-%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
-%chk=hbdimerg305test
-# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
-
-acetic acid dimer mp2(full)/6-31g* = -456.8984318
-
-0 1
-c1
-o1 c1 ro1
-c2 c1 rc2 o1 ac2
-o2 c1 ro2 o1 ao2 c2 to2
-h1 o2 rh1 c1 ah1 o1 th1
-h2 c2 rh2 c1 ah2 o1 th2
-h3 c2 rh3 c1 ah3 h2 th3
-h4 c2 rh4 c1 ah4 h2 th4
-c3 c1 rc3 o1 ac3 o2 tc3
-o3 c3 ro3 c1 ao3 o1 to3
-c4 c3 rc4 o3 ac4 c1 tc4
-o4 c3 ro4 o3 ao4 c4 to4
-h5 o4 rh5 c3 ah5 o3 th5
-h6 c4 rh6 c3 ah6 o3 th6
-h7 c4 rh7 c3 ah7 h6 th7
-h8 c4 rh8 c3 ah8 h6 th8
-
-ro1=1.23263264
- rc2=1.49945135
- ac2=123.32531476
- ro2=1.33002114
- ao2=124.30124313
- to2=179.99887201
- rh1=0.99963157
- ah1=109.09904273
- th1=-0.00156216
- rh2=1.08823531
- ah2=109.66374968
- th2=-0.01308916
- rh3=1.09211819
- ah3=109.4957337
- th3=121.13822405
- rh4=1.09211564
- ah4=109.4973761
- th4=-121.14061916
- rc3=3.92245574
- ac3=57.58989706
- tc3=0.00283828
- ro3=1.23263265
- ao3=57.58990356
- to3=180.00944775
- rc4=1.49945135
- ac4=123.32531345
- tc4=179.9948224
- ro4=1.33002114
- ao4=124.30124468
- to4=180.00089884
- rh5=0.99963157
- ah5=109.09904302
- th5=0.00085129
- rh6=1.08823531
- ah6=109.66374974
- th6=0.00883482
- rh7=1.09211606
- ah7=109.49715155
- th7=121.14028314
- rh8=1.09211777
- ah8=109.49595837
- th8=-121.1385594
-
---link1--
-%mem=800MB
-%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
-%chk=hbdimerg305test
-# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
-
-hf dimer mp2(full)/6-31g* = -200.3811527
-
-0 1
-F,0,-0.0685284131,-0.0003118518,-1.2723254941
- H,0,-0.6850021214,0.0009701881,-0.562602409
- F,0,0.0577131321,0.0003044146,1.261237619
- H,0,0.7823396505,-0.0009032536,0.6623932849
-
-
+%mem=800MB
+%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
+%chk=hbdimerg305test
+# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
+
+h2o dimer mp2(full)/631g* = -152.4102729
+
+0 1
+o1
+o2 o1 ro2
+h1 o1 rh1 o2 ah1
+h2 o1 rh2 h1 ah2 o2 th2
+h3 o2 rh3 o1 ah3 h1 th3
+h4 o2 rh4 o1 ah4 h1 th4
+
+ro2=2.91290214
+ rh1=0.96749977
+ ah1=112.69369153
+ rh2=0.97503861
+ ah2=104.20259982
+ th2=0.01329262
+ rh3=0.97060666
+ ah3=97.6900632
+ th3=127.27510116
+ rh4=0.97060643
+ ah4=97.70367754
+ th4=-127.13866712
+
+--link1--
+%mem=800MB
+%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
+%chk=hbdimerg305test
+# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
+
+methanol dimer mp2/631g* = -230.7195565
+
+0 1
+o1
+o2 o1 ro2
+c1 o1 rc1 o2 ac1
+c2 o2 rc2 o1 ac2 c1 tc2
+h1 o1 rh1 c1 ah1 o2 th1
+h2 o2 rh2 c2 ah2 o1 th2
+h3 c1 rh3 o1 ah3 h1 th3
+h4 c1 rh4 o1 ah4 h3 th4
+h5 c1 rh5 o1 ah5 h3 th5
+h6 c2 rh6 o2 ah6 h1 th6
+h7 c2 rh7 o2 ah7 h6 th7
+h8 c2 rh8 o2 ah8 h6 th8
+
+ro2=2.8480408
+ rc1=1.41805069
+ ac1=113.60679606
+ rc2=1.43433789
+ ac2=91.21325358
+ tc2=-93.01228862
+ rh1=0.97721451
+ ah1=107.2938081
+ th1=11.72498596
+ rh2=0.97190576
+ ah2=107.49963502
+ th2=101.99500065
+ rh3=1.09086615
+ ah3=107.03676551
+ th3=178.67711262
+ rh4=1.09764098
+ ah4=112.40671866
+ th4=118.75878541
+ rh5=1.09834115
+ ah5=112.47824975
+ th5=-118.72802221
+ rh6=1.09407971
+ ah6=111.29360783
+ th6=196.63907435
+ rh7=1.09345415
+ ah7=111.5721988
+ th7=123.32219252
+ rh8=1.08895252
+ ah8=106.02967512
+ th8=-118.25833779
+
+--link1--
+%mem=800MB
+%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
+%chk=hbdimerg305test
+# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
+
+acetone dimer c2 symmetry mp2(full)/6-31g* = -385.0901009
+
+0 1
+C,0,-0.000161868,0.002288944,-2.3918311785
+ C,0,0.0005568798,0.0022260617,2.3918311785
+ O,0,1.0537628289,-0.0834566477,-1.7650948857
+ O,0,-1.0522458985,0.1007952412,1.7650948857
+ C,0,-1.3454316637,0.0035711218,-1.7105598172
+ C,0,1.3256116523,-0.2301148881,1.7105598172
+ C,0,-0.0034436442,0.1070178341,-3.9000911053
+ C,0,0.0219747794,0.1047940101,3.9000911053
+ H,0,-1.2275399264,0.0093191151,-0.626650998
+ H,0,1.210509084,-0.2039825345,0.626650998
+ H,0,-1.9286103579,0.873970766,-2.0280224305
+ H,0,2.0510738638,0.5257935122,2.0280224305
+ H,0,-1.910033945,-0.8843978825,-2.015278442
+ H,0,1.7274421569,-1.2026358053,2.015278442
+ H,0,1.0183237844,0.0415946737,-4.2740695296
+ H,0,-0.9956303186,0.2177928266,4.2740695296
+ H,0,-0.6119410984,-0.6909064414,-4.3367488661
+ H,0,0.4826696936,-0.7866724766,4.3367488661
+ H,0,-0.4483346912,1.0583239082,-4.2088798148
+ H,0,0.6252994979,0.9643930879,4.2088798148
+
+--link1--
+%mem=800MB
+%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
+%chk=hbdimerg305test
+# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
+
+hcl dimer mp2(full)/6-31g* = -920.4074089
+
+0 1
+Cl,0,-0.4177422018,0.000128013,-1.9531158219
+ H,0,-0.2799449094,0.0005097004,-0.6783028835
+ Cl,0,0.3389323925,-0.0000396697,1.881178219
+ H,0,1.6197116679,-0.0020115363,1.9012421342
+
+--link1--
+%mem=800MB
+%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
+%chk=hbdimerg305test
+# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
+
+acetic acid dimer mp2(full)/6-31g* = -456.8984318
+
+0 1
+c1
+o1 c1 ro1
+c2 c1 rc2 o1 ac2
+o2 c1 ro2 o1 ao2 c2 to2
+h1 o2 rh1 c1 ah1 o1 th1
+h2 c2 rh2 c1 ah2 o1 th2
+h3 c2 rh3 c1 ah3 h2 th3
+h4 c2 rh4 c1 ah4 h2 th4
+c3 c1 rc3 o1 ac3 o2 tc3
+o3 c3 ro3 c1 ao3 o1 to3
+c4 c3 rc4 o3 ac4 c1 tc4
+o4 c3 ro4 o3 ao4 c4 to4
+h5 o4 rh5 c3 ah5 o3 th5
+h6 c4 rh6 c3 ah6 o3 th6
+h7 c4 rh7 c3 ah7 h6 th7
+h8 c4 rh8 c3 ah8 h6 th8
+
+ro1=1.23263264
+ rc2=1.49945135
+ ac2=123.32531476
+ ro2=1.33002114
+ ao2=124.30124313
+ to2=179.99887201
+ rh1=0.99963157
+ ah1=109.09904273
+ th1=-0.00156216
+ rh2=1.08823531
+ ah2=109.66374968
+ th2=-0.01308916
+ rh3=1.09211819
+ ah3=109.4957337
+ th3=121.13822405
+ rh4=1.09211564
+ ah4=109.4973761
+ th4=-121.14061916
+ rc3=3.92245574
+ ac3=57.58989706
+ tc3=0.00283828
+ ro3=1.23263265
+ ao3=57.58990356
+ to3=180.00944775
+ rc4=1.49945135
+ ac4=123.32531345
+ tc4=179.9948224
+ ro4=1.33002114
+ ao4=124.30124468
+ to4=180.00089884
+ rh5=0.99963157
+ ah5=109.09904302
+ th5=0.00085129
+ rh6=1.08823531
+ ah6=109.66374974
+ th6=0.00883482
+ rh7=1.09211606
+ ah7=109.49715155
+ th7=121.14028314
+ rh8=1.09211777
+ ah8=109.49595837
+ th8=-121.1385594
+
+--link1--
+%mem=800MB
+%rwf=a,1900MB,b,1900MB,c,1900MB,d,1900MB,e,1900MB
+%chk=hbdimerg305test
+# mp2(full)/6-31g* opt(z-matrix,maxcyc=100) scf(direct)
+
+hf dimer mp2(full)/6-31g* = -200.3811527
+
+0 1
+F,0,-0.0685284131,-0.0003118518,-1.2723254941
+ H,0,-0.6850021214,0.0009701881,-0.562602409
+ F,0,0.0577131321,0.0003044146,1.261237619
+ H,0,0.7823396505,-0.0009032536,0.6623932849
+
+
diff --git a/tests/files/space_group_structs/ICSD_170.cif b/tests/files/space_group_structs/ICSD_170.cif
index 0614fdb61c8..ec7ef77958e 100644
--- a/tests/files/space_group_structs/ICSD_170.cif
+++ b/tests/files/space_group_structs/ICSD_170.cif
@@ -1,153 +1,153 @@
-data_170-ICSD
-#2017 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
-#Commerce on behalf of the United States. All rights reserved.
-_database_code_ICSD 170
-_audit_creation_date 1980/01/01
-_audit_update_record 2009/08/01
-_chemical_name_systematic
-;
-Aluminium Tris(catena-phosphate(V))
-;
-_chemical_formula_structural 'Al (P O3)3'
-_chemical_formula_sum 'Al1 O9 P3'
-_publ_section_title
-;
-Crystal structure of a monoclinic form of aluminium metaphosphate, Al
-(P O3)3
-;
-loop_
-_citation_id
-_citation_journal_abbrev
-_citation_year
-_citation_journal_volume
-_citation_journal_issue
-_citation_page_first
-_citation_page_last
-_citation_journal_id_ASTM
-primary 'Acta Crystallographica B (24,1968-38,1982)' 1976 32 * 2423 2426 ACBCAR
-_publ_author_name 'van der Meer, H.'
-_cell_length_a 10.423(3)
-_cell_length_b 18.687(2)
-_cell_length_c 9.222(1)
-_cell_angle_alpha 90.
-_cell_angle_beta 81.63(1)
-_cell_angle_gamma 90.
-_cell_volume 1777.08
-_cell_formula_units_Z 12
-_symmetry_space_group_name_H-M 'I 1 c 1'
-_symmetry_Int_Tables_number 9
-_refine_ls_R_factor_all 0.057
-loop_
-_symmetry_equiv_pos_site_id
-_symmetry_equiv_pos_as_xyz
- 1 'x, -y, z+1/2'
- 2 'x, y, z'
- 3 'x+1/2, -y+1/2, z'
- 4 'x+1/2, y+1/2, z+1/2'
-loop_
-_atom_type_symbol
-_atom_type_oxidation_number
-Al3+ 3
-O2- -2
-P5+ 5
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_symmetry_multiplicity
-_atom_site_Wyckoff_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_occupancy
-_atom_site_attached_hydrogens
-Al1 Al3+ 4 a 0.5073(4) 0.0878(3) 0.0067(7) 1. 0
-Al2 Al3+ 4 a 0.5053(4) 0.4202(3) 0.0057(7) 1. 0
-Al3 Al3+ 4 a 0.4867(4) 0.7452(3) -.0072(7) 1. 0
-P1 P5+ 4 a 0.6473(4) 0.0276(3) 0.7010(7) 1. 0
-P2 P5+ 4 a 0.6310(4) 0.3646(3) 0.6889(7) 1. 0
-P3 P5+ 4 a 0.6289(4) 0.6969(3) 0.6840(7) 1. 0
-P4 P5+ 4 a 0.8756(4) 0.0310(3) 0.3182(7) 1. 0
-P5 P5+ 4 a 0.8573(4) 0.3635(3) 0.3107(7) 1. 0
-P6 P5+ 4 a 0.8617(4) 0.6986(3) 0.3065(7) 1. 0
-P7 P5+ 4 a 0.7317(4) 0.1486(3) 0.4930(7) 1. 0
-P8 P5+ 4 a 0.7688(4) 0.4848(3) 0.5121(7) 1. 0
-P9 P5+ 4 a 0.7560(4) 0.8183(3) 0.5081(7) 1. 0
-O1 O2- 4 a 0.0179(4) 0.2130(3) 0.2994(7) 1. 0
-O2 O2- 4 a 0.0501(4) 0.5353(3) 0.3342(7) 1. 0
-O3 O2- 4 a 0.0295(4) 0.8908(3) 0.3071(7) 1. 0
-O4 O2- 4 a 0.2244(4) 0.1460(3) 0.2522(7) 1. 0
-O5 O2- 4 a 0.2884(4) 0.5224(3) 0.2449(7) 1. 0
-O6 O2- 4 a 0.2246(4) 0.8110(3) 0.2562(7) 1. 0
-O7 O2- 4 a 0.0964(4) 0.1632(3) 0.0484(7) 1. 0
-O8 O2- 4 a 0.1262(4) 0.4695(3) 0.1000(7) 1. 0
-O9 O2- 4 a 0.0885 0.8295 0.0597 1. 0
-O10 O2- 4 a 0.158 0.0245 0.9706 1. 0
-O11 O2- 4 a 0.1365 0.343 0.9521 1. 0
-O12 O2- 4 a 0.1334 0.6959 0.9418 1. 0
-O13 O2- 4 a 0.3729 0.0255 0.0674 1. 0
-O14 O2- 4 a 0.3475 0.3714 0.0537 1. 0
-O15 O2- 4 a 0.3467 0.6824 0.0431 1. 0
-O16 O2- 4 a 0.3888 0.1438 0.9139 1. 0
-O17 O2- 4 a 0.4131 0.5003 0.9546 1. 0
-O18 O2- 4 a 0.3714 0.8126 0.9321 1. 0
-O19 O2- 4 a 0.4625 0.2123 0.6777 1. 0
-O20 O2- 4 a 0.4857 0.5524 0.7034 1. 0
-O21 O2- 4 a 0.4637 0.8637 0.6857 1. 0
-O22 O2- 4 a 0.225 0.0715 0.6379 1. 0
-O23 O2- 4 a 0.1584 0.3985 0.6194 1. 0
-O24 O2- 4 a 0.2157 0.734 0.6434 1. 0
-O25 O2- 4 a 0.334 0.0589 0.3747 1. 0
-O26 O2- 4 a 0.2756 0.4055 0.3627 1. 0
-O27 O2- 4 a 0.3376 0.727 0.3857 1. 0
-
-loop_
-_atom_site_aniso_label
-_atom_site_aniso_type_symbol
-_atom_site_aniso_U_11
-_atom_site_aniso_U_22
-_atom_site_aniso_U_33
-_atom_site_aniso_U_12
-_atom_site_aniso_U_13
-_atom_site_aniso_U_23
-Al1 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215
-Al2 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215
-Al3 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215
-P1 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265
-P2 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265
-P3 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265
-P4 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555
-P5 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555
-P6 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555
-P7 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015
-P8 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015
-P9 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015
-O1 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267
-O2 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267
-O3 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267
-O4 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036
-O5 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036
-O6 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036
-O7 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215
-O8 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215
-O9 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215
-O10 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008
-O11 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008
-O12 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008
-O13 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715
-O14 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715
-O15 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715
-O16 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045
-O17 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045
-O18 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045
-O19 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168
-O20 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168
-O21 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168
-O22 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084
-O23 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084
-O24 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084
-O25 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199
-O26 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199
-O27 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199
-#End of data_170-ICSD
-
-
+data_170-ICSD
+#2017 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
+#Commerce on behalf of the United States. All rights reserved.
+_database_code_ICSD 170
+_audit_creation_date 1980/01/01
+_audit_update_record 2009/08/01
+_chemical_name_systematic
+;
+Aluminium Tris(catena-phosphate(V))
+;
+_chemical_formula_structural 'Al (P O3)3'
+_chemical_formula_sum 'Al1 O9 P3'
+_publ_section_title
+;
+Crystal structure of a monoclinic form of aluminium metaphosphate, Al
+(P O3)3
+;
+loop_
+_citation_id
+_citation_journal_abbrev
+_citation_year
+_citation_journal_volume
+_citation_journal_issue
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Acta Crystallographica B (24,1968-38,1982)' 1976 32 * 2423 2426 ACBCAR
+_publ_author_name 'van der Meer, H.'
+_cell_length_a 10.423(3)
+_cell_length_b 18.687(2)
+_cell_length_c 9.222(1)
+_cell_angle_alpha 90.
+_cell_angle_beta 81.63(1)
+_cell_angle_gamma 90.
+_cell_volume 1777.08
+_cell_formula_units_Z 12
+_symmetry_space_group_name_H-M 'I 1 c 1'
+_symmetry_Int_Tables_number 9
+_refine_ls_R_factor_all 0.057
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+ 1 'x, -y, z+1/2'
+ 2 'x, y, z'
+ 3 'x+1/2, -y+1/2, z'
+ 4 'x+1/2, y+1/2, z+1/2'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Al3+ 3
+O2- -2
+P5+ 5
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Al1 Al3+ 4 a 0.5073(4) 0.0878(3) 0.0067(7) 1. 0
+Al2 Al3+ 4 a 0.5053(4) 0.4202(3) 0.0057(7) 1. 0
+Al3 Al3+ 4 a 0.4867(4) 0.7452(3) -.0072(7) 1. 0
+P1 P5+ 4 a 0.6473(4) 0.0276(3) 0.7010(7) 1. 0
+P2 P5+ 4 a 0.6310(4) 0.3646(3) 0.6889(7) 1. 0
+P3 P5+ 4 a 0.6289(4) 0.6969(3) 0.6840(7) 1. 0
+P4 P5+ 4 a 0.8756(4) 0.0310(3) 0.3182(7) 1. 0
+P5 P5+ 4 a 0.8573(4) 0.3635(3) 0.3107(7) 1. 0
+P6 P5+ 4 a 0.8617(4) 0.6986(3) 0.3065(7) 1. 0
+P7 P5+ 4 a 0.7317(4) 0.1486(3) 0.4930(7) 1. 0
+P8 P5+ 4 a 0.7688(4) 0.4848(3) 0.5121(7) 1. 0
+P9 P5+ 4 a 0.7560(4) 0.8183(3) 0.5081(7) 1. 0
+O1 O2- 4 a 0.0179(4) 0.2130(3) 0.2994(7) 1. 0
+O2 O2- 4 a 0.0501(4) 0.5353(3) 0.3342(7) 1. 0
+O3 O2- 4 a 0.0295(4) 0.8908(3) 0.3071(7) 1. 0
+O4 O2- 4 a 0.2244(4) 0.1460(3) 0.2522(7) 1. 0
+O5 O2- 4 a 0.2884(4) 0.5224(3) 0.2449(7) 1. 0
+O6 O2- 4 a 0.2246(4) 0.8110(3) 0.2562(7) 1. 0
+O7 O2- 4 a 0.0964(4) 0.1632(3) 0.0484(7) 1. 0
+O8 O2- 4 a 0.1262(4) 0.4695(3) 0.1000(7) 1. 0
+O9 O2- 4 a 0.0885 0.8295 0.0597 1. 0
+O10 O2- 4 a 0.158 0.0245 0.9706 1. 0
+O11 O2- 4 a 0.1365 0.343 0.9521 1. 0
+O12 O2- 4 a 0.1334 0.6959 0.9418 1. 0
+O13 O2- 4 a 0.3729 0.0255 0.0674 1. 0
+O14 O2- 4 a 0.3475 0.3714 0.0537 1. 0
+O15 O2- 4 a 0.3467 0.6824 0.0431 1. 0
+O16 O2- 4 a 0.3888 0.1438 0.9139 1. 0
+O17 O2- 4 a 0.4131 0.5003 0.9546 1. 0
+O18 O2- 4 a 0.3714 0.8126 0.9321 1. 0
+O19 O2- 4 a 0.4625 0.2123 0.6777 1. 0
+O20 O2- 4 a 0.4857 0.5524 0.7034 1. 0
+O21 O2- 4 a 0.4637 0.8637 0.6857 1. 0
+O22 O2- 4 a 0.225 0.0715 0.6379 1. 0
+O23 O2- 4 a 0.1584 0.3985 0.6194 1. 0
+O24 O2- 4 a 0.2157 0.734 0.6434 1. 0
+O25 O2- 4 a 0.334 0.0589 0.3747 1. 0
+O26 O2- 4 a 0.2756 0.4055 0.3627 1. 0
+O27 O2- 4 a 0.3376 0.727 0.3857 1. 0
+
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_type_symbol
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Al1 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215
+Al2 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215
+Al3 Al3+ 0.00602 0.00561 0.00346 -.000225 0.000095 -.000215
+P1 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265
+P2 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265
+P3 P5+ 0.00506 0.00337 0.00241 -.00021 0.000245 0.000265
+P4 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555
+P5 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555
+P6 P5+ 0.00535 0.00601 0.00463 0.00044 -.00007 -.000555
+P7 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015
+P8 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015
+P9 P5+ 0.00526 0.00329 0.00439 -.000255 -.0008 0.00015
+O1 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267
+O2 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267
+O3 O2- 0.00777 0.00808 0.00489 0.00155 -.00205 0.00267
+O4 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036
+O5 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036
+O6 O2- 0.00859 0.01124 0.01194 0.002855 0.00092 -.0036
+O7 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215
+O8 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215
+O9 O2- 0.01143 0.00837 0.00552 -.001235 -.00126 -.001215
+O10 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008
+O11 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008
+O12 O2- 0.00946 0.01802 0.00897 0.00266 0.000405 -.0008
+O13 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715
+O14 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715
+O15 O2- 0.01234 0.00157 0.00839 -.003795 -.001205 -.000715
+O16 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045
+O17 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045
+O18 O2- 0.01146 0.00956 0.0061 0.00379 0.003725 -.000045
+O19 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168
+O20 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168
+O21 O2- 0.01316 0.0065 0.00464 0.0029 -.000495 0.00168
+O22 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084
+O23 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084
+O24 O2- 0.01286 0.01022 0.01008 0.006085 -.00218 -.00084
+O25 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199
+O26 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199
+O27 O2- 0.01474 0.00649 0.00747 -.00089 0.003775 0.00199
+#End of data_170-ICSD
+
+
diff --git a/tests/files/srycoo.cif b/tests/files/srycoo.cif
index b73dc945b02..244ee2e0185 100644
--- a/tests/files/srycoo.cif
+++ b/tests/files/srycoo.cif
@@ -1,83 +1,83 @@
-#### CIF created by Crystallographica 2 ####
-
-data_StrontiumYttriumCobaltOxide
-
-_audit_creation_method 'Crystallographica 2'
-_cell_angle_alpha 90
-_cell_angle_beta 90
-_cell_angle_gamma 90
-_cell_formula_units_Z 16
-_cell_length_a 7.6239
-_cell_length_b 7.6239
-_cell_length_c 15.327
-_cell_volume 890.864
-_cgraph_comments 'Crystal structure of the novel complex cobalt oxide Sr0.7
-
- Y0.3 Co O2.62
-
-'
-_cgraph_title 'Strontium Yttrium Cobalt Oxide (0.7/0.3/1/2.62)'
-_chemical_formula_sum '(Sr0.7 Y0.3) Co O2.62'
-_symmetry_space_group_name_H-M 'I 4/m m m'
-_symmetry_space_group_name_Hall '-I 4 2'
-
-loop_
- _symmetry_equiv_pos_as_xyz
- 'x, y, z'
- 'x+1/2, y+1/2, z+1/2'
- '-x, -y, -z'
- '-x+1/2, -y+1/2, -z+1/2'
- '-y, x, z'
- '-y+1/2, x+1/2, z+1/2'
- 'y, -x, -z'
- 'y+1/2, -x+1/2, -z+1/2'
- '-x, -y, z'
- '-x+1/2, -y+1/2, z+1/2'
- 'x, y, -z'
- 'x+1/2, y+1/2, -z+1/2'
- 'y, -x, z'
- 'y+1/2, -x+1/2, z+1/2'
- '-y, x, -z'
- '-y+1/2, x+1/2, -z+1/2'
- 'x, -y, -z'
- 'x+1/2, -y+1/2, -z+1/2'
- '-x, y, z'
- '-x+1/2, y+1/2, z+1/2'
- '-x, y, -z'
- '-x+1/2, y+1/2, -z+1/2'
- 'x, -y, z'
- 'x+1/2, -y+1/2, z+1/2'
- 'y, x, -z'
- 'y+1/2, x+1/2, -z+1/2'
- '-y, -x, z'
- '-y+1/2, -x+1/2, z+1/2'
- '-y, -x, -z'
- '-y+1/2, -x+1/2, -z+1/2'
- 'y, x, z'
- 'y+1/2, x+1/2, z+1/2'
-
-loop_
- _atom_site_label
- _atom_site_type_symbol
- _atom_site_fract_x
- _atom_site_fract_y
- _atom_site_fract_z
- _atom_site_U_iso_or_equiv
- _atom_site_thermal_displace_type
- _atom_site_occupancy
- Sr1 Sr2+ 0 0 0.8785 0.0146916 Uiso 0.7
- Y1 Y3+ 0 0 0.8785 0.0146916 Uiso 0.3
- Sr2 Sr2+ 0 0.5 0.867 0.0102588 Uiso 0.7
- Y2 Y3+ 0 0.5 0.867 0.0102588 Uiso 0.3
- Sr3 Sr2+ 0 0 0.3503 0.00949886 Uiso 0.7
- Y3 Y3+ 0 0 0.3503 0.00949886 Uiso 0.3
- Co1 Co3+ 0.7483 0.7483 0 0.0135517 Uiso 1
- Co2 Co3+ 0.25 0.75 0.25 0.00544601 Uiso 1
- O1 O2- 0 0.2494 0.24 0.0100055 Uiso 1
- O2 O2- 0.2905 0.2905 0.1176 0.0191244 Uiso 1
- O3 O2- 0 0.7241 0 0.0227973 Uiso 1
- O4 O2- 0.387 0.5 0 0.00379954 Uiso 0.25
-
-_eof
-
-#### End of Crystallographic Information File ####
+#### CIF created by Crystallographica 2 ####
+
+data_StrontiumYttriumCobaltOxide
+
+_audit_creation_method 'Crystallographica 2'
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_formula_units_Z 16
+_cell_length_a 7.6239
+_cell_length_b 7.6239
+_cell_length_c 15.327
+_cell_volume 890.864
+_cgraph_comments 'Crystal structure of the novel complex cobalt oxide Sr0.7
+
+ Y0.3 Co O2.62
+
+'
+_cgraph_title 'Strontium Yttrium Cobalt Oxide (0.7/0.3/1/2.62)'
+_chemical_formula_sum '(Sr0.7 Y0.3) Co O2.62'
+_symmetry_space_group_name_H-M 'I 4/m m m'
+_symmetry_space_group_name_Hall '-I 4 2'
+
+loop_
+ _symmetry_equiv_pos_as_xyz
+ 'x, y, z'
+ 'x+1/2, y+1/2, z+1/2'
+ '-x, -y, -z'
+ '-x+1/2, -y+1/2, -z+1/2'
+ '-y, x, z'
+ '-y+1/2, x+1/2, z+1/2'
+ 'y, -x, -z'
+ 'y+1/2, -x+1/2, -z+1/2'
+ '-x, -y, z'
+ '-x+1/2, -y+1/2, z+1/2'
+ 'x, y, -z'
+ 'x+1/2, y+1/2, -z+1/2'
+ 'y, -x, z'
+ 'y+1/2, -x+1/2, z+1/2'
+ '-y, x, -z'
+ '-y+1/2, x+1/2, -z+1/2'
+ 'x, -y, -z'
+ 'x+1/2, -y+1/2, -z+1/2'
+ '-x, y, z'
+ '-x+1/2, y+1/2, z+1/2'
+ '-x, y, -z'
+ '-x+1/2, y+1/2, -z+1/2'
+ 'x, -y, z'
+ 'x+1/2, -y+1/2, z+1/2'
+ 'y, x, -z'
+ 'y+1/2, x+1/2, -z+1/2'
+ '-y, -x, z'
+ '-y+1/2, -x+1/2, z+1/2'
+ '-y, -x, -z'
+ '-y+1/2, -x+1/2, -z+1/2'
+ 'y, x, z'
+ 'y+1/2, x+1/2, z+1/2'
+
+loop_
+ _atom_site_label
+ _atom_site_type_symbol
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_U_iso_or_equiv
+ _atom_site_thermal_displace_type
+ _atom_site_occupancy
+ Sr1 Sr2+ 0 0 0.8785 0.0146916 Uiso 0.7
+ Y1 Y3+ 0 0 0.8785 0.0146916 Uiso 0.3
+ Sr2 Sr2+ 0 0.5 0.867 0.0102588 Uiso 0.7
+ Y2 Y3+ 0 0.5 0.867 0.0102588 Uiso 0.3
+ Sr3 Sr2+ 0 0 0.3503 0.00949886 Uiso 0.7
+ Y3 Y3+ 0 0 0.3503 0.00949886 Uiso 0.3
+ Co1 Co3+ 0.7483 0.7483 0 0.0135517 Uiso 1
+ Co2 Co3+ 0.25 0.75 0.25 0.00544601 Uiso 1
+ O1 O2- 0 0.2494 0.24 0.0100055 Uiso 1
+ O2 O2- 0.2905 0.2905 0.1176 0.0191244 Uiso 1
+ O3 O2- 0 0.7241 0 0.0227973 Uiso 1
+ O4 O2- 0.387 0.5 0 0.00379954 Uiso 0.25
+
+_eof
+
+#### End of Crystallographic Information File ####
diff --git a/tests/files/surface_tests/icsd_TeI.cif b/tests/files/surface_tests/icsd_TeI.cif
index 287bf7b6dc6..c54b8a5d40d 100644
--- a/tests/files/surface_tests/icsd_TeI.cif
+++ b/tests/files/surface_tests/icsd_TeI.cif
@@ -1,84 +1,84 @@
-
-#(C) 2014 by Fachinformationszentrum Karlsruhe. All rights reserved.
-data_109-ICSD
-_database_code_ICSD 109
-_audit_creation_date 1980-01-01
-_audit_update_record 2011-08-01
-_chemical_name_systematic 'Tellurium iodide (1/1) - alpha'
-_chemical_formula_structural 'Te I'
-_chemical_formula_sum 'I1 Te1'
-_exptl_crystal_density_diffrn 5.49
-_publ_section_title 'Zur Kenntnis der Subhalogenide des Tellurs'
-loop_
-_citation_id
-_citation_journal_full
-_citation_year
-_citation_journal_volume
-_citation_page_first
-_citation_page_last
-_citation_journal_id_ASTM
-primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie (1950) (DE)' 1976
-422 17 38 ZAACAB
-loop_
-_publ_author_name
-'Kniep, R.'
-'Mootz, D.'
-'Rabenau, A.'
-_cell_length_a 9.958(3)
-_cell_length_b 7.992(2)
-_cell_length_c 8.212(4)
-_cell_angle_alpha 104.37(11)
-_cell_angle_beta 90.13(4)
-_cell_angle_gamma 102.89(7)
-_cell_volume 615.99
-_cell_formula_units_Z 8
-_symmetry_space_group_name_H-M 'P -1'
-_symmetry_Int_Tables_number 2
-_refine_ls_R_factor_all 0.06
-loop_
-_symmetry_equiv_pos_site_id
-_symmetry_equiv_pos_as_xyz
-1 '-x, -y, -z'
-2 'x, y, z'
-loop_
-_atom_type_symbol
-_atom_type_oxidation_number
-Te1+ 1
-I1- -1
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_symmetry_multiplicity
-_atom_site_Wyckoff_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_B_iso_or_equiv
-_atom_site_occupancy
-_atom_site_attached_hydrogens
-Te1 Te1+ 2 i 0.19346(7) 0.50486(12) 0.50438(11) . 1. 0
-Te2 Te1+ 2 i 0.19005(8) 0.23142(13) 0.68554(12) . 1. 0
-Te3 Te1+ 2 i 0.28874(8) 0.77280(13) 0.81519(11) . 1. 0
-Te4 Te1+ 2 i 0.20012(8) 0.50105(13) 0.97882(11) . 1. 0
-I1 I1- 2 i 0.06734(8) 0.20027(13) 0.18989(12) . 1. 0
-I2 I1- 2 i 0.17132(8) 0.80236(13) 0.34297(12) . 1. 0
-I3 I1- 2 i 0.56670(8) 0.78853(14) 0.81927(12) . 1. 0
-I4 I1- 2 i 0.46158(9) 0.21294(14) 0.68258(12) . 1. 0
-loop_
-_atom_site_aniso_label
-_atom_site_aniso_type_symbol
-_atom_site_aniso_U_11
-_atom_site_aniso_U_22
-_atom_site_aniso_U_33
-_atom_site_aniso_U_12
-_atom_site_aniso_U_13
-_atom_site_aniso_U_23
-Te1 Te1+ 0.0144 0.0204 0.0201 0.0042 0.0031 0.004
-Te2 Te1+ 0.0215 0.0144 0.0225 0.0032 0.0045 0.0026
-Te3 Te1+ 0.0197 0.0146 0.0227 0.0017 0.0019 0.0017
-Te4 Te1+ 0.0194 0.0205 0.0196 0.0044 0.003 0.0035
-I1 I1- 0.0241 0.0193 0.0277 0.0027 0.0012 0.002
-I2 I1- 0.0247 0.0182 0.0269 0.0036 0.0034 0.0055
-I3 I1- 0.0202 0.0283 0.0264 0.0041 0.0029 0.0057
-I4 I1- 0.0244 0.032 0.0272 0.0118 0.005 0.0065
+
+#(C) 2014 by Fachinformationszentrum Karlsruhe. All rights reserved.
+data_109-ICSD
+_database_code_ICSD 109
+_audit_creation_date 1980-01-01
+_audit_update_record 2011-08-01
+_chemical_name_systematic 'Tellurium iodide (1/1) - alpha'
+_chemical_formula_structural 'Te I'
+_chemical_formula_sum 'I1 Te1'
+_exptl_crystal_density_diffrn 5.49
+_publ_section_title 'Zur Kenntnis der Subhalogenide des Tellurs'
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie (1950) (DE)' 1976
+422 17 38 ZAACAB
+loop_
+_publ_author_name
+'Kniep, R.'
+'Mootz, D.'
+'Rabenau, A.'
+_cell_length_a 9.958(3)
+_cell_length_b 7.992(2)
+_cell_length_c 8.212(4)
+_cell_angle_alpha 104.37(11)
+_cell_angle_beta 90.13(4)
+_cell_angle_gamma 102.89(7)
+_cell_volume 615.99
+_cell_formula_units_Z 8
+_symmetry_space_group_name_H-M 'P -1'
+_symmetry_Int_Tables_number 2
+_refine_ls_R_factor_all 0.06
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 '-x, -y, -z'
+2 'x, y, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Te1+ 1
+I1- -1
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Te1 Te1+ 2 i 0.19346(7) 0.50486(12) 0.50438(11) . 1. 0
+Te2 Te1+ 2 i 0.19005(8) 0.23142(13) 0.68554(12) . 1. 0
+Te3 Te1+ 2 i 0.28874(8) 0.77280(13) 0.81519(11) . 1. 0
+Te4 Te1+ 2 i 0.20012(8) 0.50105(13) 0.97882(11) . 1. 0
+I1 I1- 2 i 0.06734(8) 0.20027(13) 0.18989(12) . 1. 0
+I2 I1- 2 i 0.17132(8) 0.80236(13) 0.34297(12) . 1. 0
+I3 I1- 2 i 0.56670(8) 0.78853(14) 0.81927(12) . 1. 0
+I4 I1- 2 i 0.46158(9) 0.21294(14) 0.68258(12) . 1. 0
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_type_symbol
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Te1 Te1+ 0.0144 0.0204 0.0201 0.0042 0.0031 0.004
+Te2 Te1+ 0.0215 0.0144 0.0225 0.0032 0.0045 0.0026
+Te3 Te1+ 0.0197 0.0146 0.0227 0.0017 0.0019 0.0017
+Te4 Te1+ 0.0194 0.0205 0.0196 0.0044 0.003 0.0035
+I1 I1- 0.0241 0.0193 0.0277 0.0027 0.0012 0.002
+I2 I1- 0.0247 0.0182 0.0269 0.0036 0.0034 0.0055
+I3 I1- 0.0202 0.0283 0.0264 0.0041 0.0029 0.0057
+I4 I1- 0.0244 0.032 0.0272 0.0118 0.005 0.0065
#End of TTdata_109-ICSD
\ No newline at end of file
diff --git a/tests/files/surface_tests/icsd_batio3.cif b/tests/files/surface_tests/icsd_batio3.cif
index 3fe822d1d01..a55ef86f27c 100644
--- a/tests/files/surface_tests/icsd_batio3.cif
+++ b/tests/files/surface_tests/icsd_batio3.cif
@@ -1,121 +1,121 @@
-
-#(C) 2014 by Fachinformationszentrum Karlsruhe. All rights reserved.
-data_67518-ICSD
-_database_code_ICSD 67518
-_audit_creation_date 1993-08-22
-_chemical_name_systematic 'Barium titanate'
-_chemical_formula_structural 'Ba (Ti O3)'
-_chemical_formula_sum 'Ba1 O3 Ti1'
-_chemical_name_structure_type CaTiO3
-_exptl_crystal_density_diffrn 6.02
-_publ_section_title
-'Structural Parameters and Electron Difference density in BaTiO3'
-loop_
-_citation_id
-_citation_journal_full
-_citation_year
-_citation_journal_volume
-_citation_page_first
-_citation_page_last
-_citation_journal_id_ASTM
-primary 'Acta Crystallographica, Section B: Structural Science' 1992 48 764 769
-ASBSDK
-loop_
-_publ_author_name
-'Buttner, R.H.'
-'Maslen, E.N.'
-_cell_length_a 4.006(2)
-_cell_length_b 4.006(2)
-_cell_length_c 4.006(2)
-_cell_angle_alpha 90.
-_cell_angle_beta 90.
-_cell_angle_gamma 90.
-_cell_volume 64.29
-_cell_formula_units_Z 1
-_symmetry_space_group_name_H-M 'P m -3 m'
-_symmetry_Int_Tables_number 221
-_refine_ls_R_factor_all 0.01
-loop_
-_symmetry_equiv_pos_site_id
-_symmetry_equiv_pos_as_xyz
-1 'z, y, -x'
-2 'y, x, -z'
-3 'x, z, -y'
-4 'z, x, -y'
-5 'y, z, -x'
-6 'x, y, -z'
-7 'z, -y, x'
-8 'y, -x, z'
-9 'x, -z, y'
-10 'z, -x, y'
-11 'y, -z, x'
-12 'x, -y, z'
-13 '-z, y, x'
-14 '-y, x, z'
-15 '-x, z, y'
-16 '-z, x, y'
-17 '-y, z, x'
-18 '-x, y, z'
-19 '-z, -y, -x'
-20 '-y, -x, -z'
-21 '-x, -z, -y'
-22 '-z, -x, -y'
-23 '-y, -z, -x'
-24 '-x, -y, -z'
-25 '-z, -y, x'
-26 '-y, -x, z'
-27 '-x, -z, y'
-28 '-z, -x, y'
-29 '-y, -z, x'
-30 '-x, -y, z'
-31 '-z, y, -x'
-32 '-y, x, -z'
-33 '-x, z, -y'
-34 '-z, x, -y'
-35 '-y, z, -x'
-36 '-x, y, -z'
-37 'z, -y, -x'
-38 'y, -x, -z'
-39 'x, -z, -y'
-40 'z, -x, -y'
-41 'y, -z, -x'
-42 'x, -y, -z'
-43 'z, y, x'
-44 'y, x, z'
-45 'x, z, y'
-46 'z, x, y'
-47 'y, z, x'
-48 'x, y, z'
-loop_
-_atom_type_symbol
-_atom_type_oxidation_number
-Ba2+ 2
-Ti4+ 4
-O2- -2
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_symmetry_multiplicity
-_atom_site_Wyckoff_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_B_iso_or_equiv
-_atom_site_occupancy
-_atom_site_attached_hydrogens
-Ba1 Ba2+ 1 a 0 0 0 . 1. 0
-Ti1 Ti4+ 1 b 0.5 0.5 0.5 . 1. 0
-O1 O2- 3 c 0.5 0.5 0 . 1. 0
-loop_
-_atom_site_aniso_label
-_atom_site_aniso_type_symbol
-_atom_site_aniso_U_11
-_atom_site_aniso_U_22
-_atom_site_aniso_U_33
-_atom_site_aniso_U_12
-_atom_site_aniso_U_13
-_atom_site_aniso_U_23
-Ba1 Ba2+ 0.00541(9) 0.00541(9) 0.00541(9) 0 0 0
-Ti1 Ti4+ 0.00880(17) 0.00880(17) 0.00880(17) 0 0 0
-O1 O2- 0.00704(47) 0.00704(47) 0.00724(74) 0 0 0
+
+#(C) 2014 by Fachinformationszentrum Karlsruhe. All rights reserved.
+data_67518-ICSD
+_database_code_ICSD 67518
+_audit_creation_date 1993-08-22
+_chemical_name_systematic 'Barium titanate'
+_chemical_formula_structural 'Ba (Ti O3)'
+_chemical_formula_sum 'Ba1 O3 Ti1'
+_chemical_name_structure_type CaTiO3
+_exptl_crystal_density_diffrn 6.02
+_publ_section_title
+'Structural Parameters and Electron Difference density in BaTiO3'
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Acta Crystallographica, Section B: Structural Science' 1992 48 764 769
+ASBSDK
+loop_
+_publ_author_name
+'Buttner, R.H.'
+'Maslen, E.N.'
+_cell_length_a 4.006(2)
+_cell_length_b 4.006(2)
+_cell_length_c 4.006(2)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 90.
+_cell_volume 64.29
+_cell_formula_units_Z 1
+_symmetry_space_group_name_H-M 'P m -3 m'
+_symmetry_Int_Tables_number 221
+_refine_ls_R_factor_all 0.01
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 'z, y, -x'
+2 'y, x, -z'
+3 'x, z, -y'
+4 'z, x, -y'
+5 'y, z, -x'
+6 'x, y, -z'
+7 'z, -y, x'
+8 'y, -x, z'
+9 'x, -z, y'
+10 'z, -x, y'
+11 'y, -z, x'
+12 'x, -y, z'
+13 '-z, y, x'
+14 '-y, x, z'
+15 '-x, z, y'
+16 '-z, x, y'
+17 '-y, z, x'
+18 '-x, y, z'
+19 '-z, -y, -x'
+20 '-y, -x, -z'
+21 '-x, -z, -y'
+22 '-z, -x, -y'
+23 '-y, -z, -x'
+24 '-x, -y, -z'
+25 '-z, -y, x'
+26 '-y, -x, z'
+27 '-x, -z, y'
+28 '-z, -x, y'
+29 '-y, -z, x'
+30 '-x, -y, z'
+31 '-z, y, -x'
+32 '-y, x, -z'
+33 '-x, z, -y'
+34 '-z, x, -y'
+35 '-y, z, -x'
+36 '-x, y, -z'
+37 'z, -y, -x'
+38 'y, -x, -z'
+39 'x, -z, -y'
+40 'z, -x, -y'
+41 'y, -z, -x'
+42 'x, -y, -z'
+43 'z, y, x'
+44 'y, x, z'
+45 'x, z, y'
+46 'z, x, y'
+47 'y, z, x'
+48 'x, y, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Ba2+ 2
+Ti4+ 4
+O2- -2
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Ba1 Ba2+ 1 a 0 0 0 . 1. 0
+Ti1 Ti4+ 1 b 0.5 0.5 0.5 . 1. 0
+O1 O2- 3 c 0.5 0.5 0 . 1. 0
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_type_symbol
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Ba1 Ba2+ 0.00541(9) 0.00541(9) 0.00541(9) 0 0 0
+Ti1 Ti4+ 0.00880(17) 0.00880(17) 0.00880(17) 0 0 0
+O1 O2- 0.00704(47) 0.00704(47) 0.00724(74) 0 0 0
#End of TTdata_67518-ICSD
\ No newline at end of file