LMucko/crystallography-open-database huggingface dataset:
Experimental evidence for the existence of a second partially-ordered phase of ice VI
Yamane, R.; Komatsu, K.; Gouchi, J.; Uwatoko, Y.; Machida, S.; Hattori, T.; Ito, H.; Kagi, H.; Nature Communications 12 (2021) 1129–; doi:

data_1566653
_publ_section_title
;
 Experimental evidence for the existence of a second partially-ordered
 phase of ice VI
;
_journal_name_full               'Nature Communications'
_journal_page_first              1129
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'D2 O'
_chemical_name_common            'Ice XIX'
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            20
_cell_length_a                   8.61942(7)
_cell_length_b                   8.61942
_cell_length_c                   5.59301(8)
_cell_volume                     415.529(7)
_cod_data_source_file            iceXIX_YamaneP-4_mod.cif
_cod_data_source_block           iceXIX
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566653
Experimental evidence for the existence of a second partially-ordered phase of ice VI
Yamane, R.; Komatsu, K.; Gouchi, J.; Uwatoko, Y.; Machida, S.; Hattori, T.; Ito, H.; Kagi, H.; Nature Communications 12 (2021) 1129–; doi:

data_1566654
_publ_section_title
;
 Experimental evidence for the existence of a second partially-ordered
 phase of ice VI
;
_journal_name_full               'Nature Communications'
_journal_page_first              1129
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'D2 O'
_chemical_name_common            'Ice XIX'
_space_group_IT_number           27
_space_group_name_Hall           'P 2 -2c'
_space_group_name_H-M_alt        'P c c 2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            20
_cell_length_a                   8.6278(4)
_cell_length_b                   8.6114(4)
_cell_length_c                   5.59299(8)
_cell_volume                     415.54(3)
_cod_data_source_file            iceXIX_YamanePcc2_mod.cif
_cod_data_source_block           iceXIX_Yamane2021_Pcc2
_cod_original_cell_volume        415.545(7)
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566654
Rakovský, Erik; Hrobárik, Peter; To be published  () –; doi:

data_3000343
_journal_name_full               'To be published'
_chemical_formula_sum            'C20 H20 Cl10 N4 S2 Zn2'
_chemical_name_systematic
;
tetrachlorido-\m-(N4,N4,N4',N4'-tetramethyl[2,2'-bi-1,3-benzothiazole]-4,4'-
diamine)-di-zinc chloroform solvate
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                65.421(2)
_cell_angle_beta                 85.604(2)
_cell_angle_gamma                68.904(2)
_cell_length_a                   8.0195(2)
_cell_length_b                   10.5958(3)
_cell_length_c                   10.8419(3)
_cell_measurement_temperature    100
_cell_volume                     778.74(4)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1058
_cod_database_code               3000343
_cod_hold_until_date             2022-08-21
Structural characterization of ice XIX as the second polymorph related to ice VI
Gasser, T. M.; Thoeny, A. V.; Fortes, A. D.; Loerting, T.; Nature Communications 12 (2021) 1128–; doi:

data_1566655
_publ_section_title
;
 Structural characterization of ice XIX as the second polymorph related to
 ice VI
;
_journal_name_full               'Nature Communications'
_journal_page_first              1128
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'D2 O'
_chemical_name_common            'ice XIX'
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            20
_cell_length_a                   8.834721(33)
_cell_length_b                   8.834721(33)
_cell_length_c                   5.75542(5)
_cell_volume                     449.224(5)
_cod_data_source_file            iceXIX_Gasser2021P-4_mod.cif
_cod_data_source_block           iceXIX_Gasser2021
_cod_original_cell_volume        449.224(4)
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566655
Structure and nature of ice XIX
Salzmann, C. G.; Loveday, J. S.; Rosu-Finsen, A.; Bull, C. L.; Nature Communications 12 (2021) 3162–; doi:

data_1566656
_publ_section_title
;
 Structure and nature of ice XIX
;
_journal_name_full               'Nature Communications'
_journal_page_first              3162
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'D2 O'
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            20
_cell_length_a                   8.3966(3)
_cell_length_b                   5.4546(1)
_cell_length_c                   8.3737(3)
_cell_volume                     383.52(2)
_cod_data_source_file            iceXIX_Salzmann2021Pbcn.cif
_cod_data_source_block           iceXIX_Salzmann2021
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566656
Neutron diffraction studies of ices III and IX on under-pressure and recovered samples
Londono, J. D.; Kuhs, W. F.; Finney, J. L.; The Journal of Chemical Physics 98 (1993) 4878–; doi:

data_1566657
_publ_section_title
;
 Neutron diffraction studies of ices III and IX on under-pressure and
 recovered samples
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              4878
_journal_volume                  98
_journal_year                    1993
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_common            'ice IX'
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            12
_cell_length_a                   6.6925(2)
_cell_length_b                   6.6925(2)
_cell_length_c                   6.7152(3)
_cell_volume                     300.771(18)
_cod_data_source_file            iceIX_Londono1993_IX1.cif
_cod_data_source_block           iceIX_Londono1993_IX1
_cod_original_cell_volume        300.77(2)
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566657
Structure of D2O ice VIII from in situ powder neutron diffraction
Jorgensen, J. D.; Beyerlein, R. A.; Watanabe, N.; Worlton, T. G.; The Journal of Chemical Physics 81 (1984) 3211–; doi:

data_1566658
_publ_section_title
;
 Structure of D2O ice VIII from in situ powder neutron diffraction
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              3211
_journal_volume                  81
_journal_year                    1984
_chemical_formula_sum            'D2 O'
_chemical_name_systematic        'ice VIII'
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.6779(5)
_cell_length_b                   4.6779
_cell_length_c                   6.8029(10)
_cell_volume                     148.87(3)
_cod_data_source_file            iceVIII_Jorgensen1984.cif
_cod_data_source_block           iceVIII_Jorgensen1984
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566658
Structure and hydrogen ordering in ices VI, VII, and VIII by neutron powder diffraction
Kuhs, W.F.; Finney, J.L.; Vettier, C.; Bliss, D.V.; The Journal of Chemical Physics 81 (1984) 3612–; doi:

data_1566659
_publ_section_title
;
 Structure and hydrogen ordering in ices VI, VII, and VIII by neutron
 powder diffraction
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              3612
_journal_volume                  81
_journal_year                    1984
_chemical_formula_sum            'D2 O'
_chemical_name_common            'ice VI'
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_symmetry_Int_Tables_number      137
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            10
_cell_length_a                   6.1812(5)
_cell_length_b                   6.1812(5)
_cell_length_c                   5.6980(4)
_cell_volume                     217.70(3)
_refine_ls_R_factor_all          0.103000
_cod_data_source_file            iceVI_Kuhs1984.cif
_cod_data_source_block           iceVI_Kush1984
_cod_original_cell_volume        217.70
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566659
Partially ordered state of ice XV
Komatsu, K.; Noritake, F.; Machida, S.; Sano-Furukawa, A.; Hattori, T.; Yamane, R.; Kagi, H.; Scientific Reports 6 (2016) 28920–; doi:

data_1566660
_publ_section_title
;
 Partially ordered state of ice XV
;
_journal_name_full               'Scientific Reports'
_journal_page_first              28920
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'D2 O'
_chemical_name_common            'ice VI'
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            10
_cell_length_a                   6.24460(6)
_cell_length_b                   6.24460(6)
_cell_length_c                   5.76203(10)
_cell_volume                     224.691(5)
_cod_data_source_file            iceVI_Komatsu2016.cif
_cod_data_source_block           iceVI_Komatsu2016
_cod_original_cell_volume        224.691(4)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566660
Variation of interatomic distances in ice VIII to 10 GPa
Besson, J. M.; Pruzan, Ph.; Klotz, S.; Hamel, G.; Silvi, B.; Nelmes, R. J.; Loveday, J. S.; Wilson, R. M.; Hull, S.; Physical Review B 49 (1984) 12540–; doi:

data_1566661
_publ_section_title
;
 Variation of interatomic distances in ice VIII to 10 GPa
;
_journal_name_full               'Physical Review B'
_journal_page_first              12540
_journal_volume                  49
_journal_year                    1984
_chemical_formula_sum            'D2 O'
_chemical_name_systematic        'ice VIII'
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.4493(4)
_cell_length_b                   4.4493
_cell_length_c                   6.413(1)
_cell_volume                     126.95(2)
_cod_data_source_file            iceVIII_Besson1994_9p9.cif
_cod_data_source_block           iceVIII_Besson1994
_cod_original_cell_volume        126.95
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566661
Anomalous hydrogen dynamics of the ice VII-VIII transition revealed by high-pressure neutron diffraction
Komatsu, K.; Klotz, S.; Machida, S.; Sano-Furukawa, A.; Hattori, T.; Kagi, H.; Proceedings of the National Academy of Sciences 117 (2020) 6356–; doi:

data_1566662
_publ_section_title
;
 Anomalous hydrogen dynamics of the ice VII-VIII transition revealed by
 high-pressure neutron diffraction
;
_journal_name_full
'Proceedings of the National Academy of Sciences'
_journal_page_first              6356
_journal_volume                  117
_journal_year                    2020
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   4.39005(18)
_cell_length_b                   4.39005
_cell_length_c                   6.3030(4)
_cell_volume                     121.475(9)
_pd_phase_name                   'ice VIII'
_cod_data_source_file            iceVIII_Komatsu2020.cif
_cod_data_source_block           iceVIII_Komatsu2020
_cod_original_cell_volume        121.474(9)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566662
Disordered structure of D2O ice VII from in situ neutron powder diffraction
Jorgensen, James D.; Worlton, Thomas G.; Journal of Chemical Physics 83 (1985) 329–333; doi:10.1063/1.449867

data_1566716
_publ_section_title
;
 Disordered structure of D2O ice VII from in situ neutron powder diffraction
;
_journal_coden_ASTM              JCPSA6
_journal_issue                   1
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              329
_journal_page_last               333
_journal_paper_doi               10.1063/1.449867
_journal_volume                  83
_journal_year                    1985
_chemical_formula_sum            'D2 O'
_chemical_name_systematic        'Ice VII'
_space_group_crystal_system      cubic
_space_group_IT_number           224
_space_group_name_Hall           '-P 4bc 2bc 3'
_space_group_name_H-M_alt        'P n -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.3501(1)
_cell_length_b                   3.3501
_cell_length_c                   3.3501
_cell_volume                     37.5987(11)
_diffrn_ambient_pressure         2600000
_diffrn_ambient_temperature      295.15
_pd_proc_ls_prof_wR_expected     0.01696
_pd_proc_ls_prof_wR_factor       0.02561
_cod_data_source_file            iceVII_Jorgensen1985_split.cif
_cod_data_source_block           iceVII_Jorgensen1985_split
_cod_original_cell_volume        37.60(1)
_cod_original_sg_symbol_H-M      'P n -3 m Z'
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566716
Neutron diffraction study of hydrogen site occupancy in Fe0.95Si0.05 at 14.7 GPa and 800 K
Mori, Y.; Kagi, H.; Kakizawa, S.; Komatsu, K.; Shito, C.; Iizuka-Oku, R.; Aoki, K.; Hattori, T.; Sano-Furukawa, A.; Funakoshi, K.; Saitoh, H.; Journal of Mineralogical and Petrological Sciences 1136 (2021) 309–313; doi:10.2465/jmps.210825

data_1566717
_publ_section_title
;
 Neutron diffraction study of hydrogen site occupancy in Fe0.95Si0.05 at
 14.7 GPa and 800 K
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              309
_journal_page_last               313
_journal_paper_doi               10.2465/jmps.210825
_journal_volume                  1136
_journal_year                    2021
_chemical_formula_sum            'D0.24 Fe0.95 Si0.05'
_chemical_name_common            'iron silicon alloy'
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            2
_cell_length_a                   2.54579(2)
_cell_length_b                   2.54579(2)
_cell_length_c                   4.1282(5)
_cell_volume                     23.171(3)
_diffrn_ambient_pressure         14700000
_diffrn_ambient_temperature      800
_cod_data_source_file            Fe0.95Si0.05.cif
_cod_data_source_block           Fe0.95Si0.05D0.24
_cod_original_cell_volume        23.170559
_cod_original_formula_sum        'Fe0.95 Si0.05 D0.24'
_cod_database_code               1566717
Superionic Conduction in the Plastic Crystal Polymorph of Na4P2S6
Scholz, Tanja; Schneider, Christian; Terban, Maxwell W.; Deng, Zeyu; Eger, Roland; Etter, Martin; Dinnebier, Robert E.; Canepa, Pieremanuele; Lotsch, Bettina V.; ACS Energy Letters  (2022) 1403–1411; doi:10.1021/acsenergylett.1c02815

data_4519424
_publ_section_title
;
 Superionic Conduction in the Plastic Crystal Polymorph of Na4P2S6
;
_journal_name_full               'ACS Energy Letters'
_journal_page_first              1403
_journal_page_last               1411
_journal_paper_doi               10.1021/acsenergylett.1c02815
_journal_year                    2022
_chemical_formula_moiety         '4Na, 1(P2 S6)'
_chemical_formula_sum            'Na4 P2 S6'
_chemical_formula_weight         346.2965
_chemical_name_common            gamma-Na4P2S6
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_audit_creation_method           TOPAS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4851(5)
_cell_length_b                   8.4851(5)
_cell_length_c                   8.4851(5)
_cell_measurement_temperature    650
_cell_volume                     610.90(6)
_exptl_crystal_density_diffrn    1.8826
_exptl_crystal_description       'microcrystalline powder'
_cod_data_source_file            nz1c02815_si_004.cif
_cod_data_source_block           gamma-Na4P2S6
_cod_original_cell_volume        610.91(10)
_cod_original_sg_symbol_H-M      Im-3m
_cod_database_code               4519424
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000344
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V'
_chemical_formula_weight         82.94
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.6112
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.752316
_cell_length_b                   4.525392
_cell_length_c                   5.382368
_cell_volume                     118.022
_exptl_crystal_density_diffrn    4.6678
_pd_phase_name                   P21/c
_pd_prep_temperature             298
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            VO2_F_AG8_P21overc_01_6p144.cif
_cod_data_source_block           P21/c
_cod_depositor_comments
'Releasing structure 3000344 into public domain as published material.'
_cod_database_code               3000344
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000345
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O2 V0.989 W0.011'
_chemical_formula_weight         84.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.5864
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.756886
_cell_length_b                   4.528684
_cell_length_c                   5.383653
_cell_volume                     118.263
_exptl_crystal_density_diffrn    4.7377
_pd_phase_name                   P21/c
_pd_prep_temperature             298
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            W0p008V0p992O2_F_AG44_P21overc_01_5p808.cif
_cod_data_source_block           P21/c
_cod_depositor_comments
'Releasing structure 3000345 into public domain as published material.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               3000345