LMucko/crystallography-open-database huggingface dataset:
Cubic ice Ic without stacking defects obtained from ice XVII
del Rosso, L.; Celli, M.; Grazzi, F.; Catti, M.; Hansen, T. C.; Fortes, A. D.; Ulivi, L.; Nature Materials 19 (2020) 663–; doi:

data_1566635
_publ_section_title
;
 Cubic ice Ic without stacking defects obtained from ice XVII
;
_journal_name_full               'Nature Materials'
_journal_page_first              663
_journal_volume                  19
_journal_year                    2020
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_systematic        'Ice Ic'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   6.37451(9)
_cell_length_b                   6.37451
_cell_length_c                   6.37451
_cell_volume                     259.024(4)
_cod_data_source_file            IceIc_delRosso2020.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        259.024(11)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566635
The p-T dependency of the ice II crystal structure and the effect of helium inclusion
Lobban, C.; Finney, J. L.; Kuhs, W. F.; The Journal of Chemical Physics 117 (2002) 3928–; doi:

data_1566636
_publ_section_title
;
 The p-T dependency of the ice II crystal structure and the effect of
 helium inclusion
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              3928
_journal_volume                  117
_journal_year                    2002
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_common            'ice II'
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            36
_cell_length_a                   12.91771(16)
_cell_length_b                   12.91771(16)
_cell_length_c                   6.22087(12)
_cell_volume                     898.99(2)
_cod_data_source_file            iceII_Lobban2002.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566636
Ordered Proton Configuration in Ice II, from Single - Crystal Neutron Diffraction
Kamb, B.; Hamilton, W.C.; LaPlaca, S.J.; Prakash, A.; The Journal of Chemical Physics 55 (1971) 1934–; doi:

data_1566637
_publ_section_title
;
 Ordered Proton Configuration in Ice II, from Single - Crystal Neutron
 Diffraction
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              1934
_journal_volume                  55
_journal_year                    1971
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_common            'ice II'
_space_group_IT_number           148
_space_group_name_Hall           '-P 3*'
_space_group_name_H-M_alt        'R -3 :R'
_cell_angle_alpha                113.1(2)
_cell_angle_beta                 113.1(2)
_cell_angle_gamma                113.1(2)
_cell_formula_units_Z            12
_cell_length_a                   7.780(10)
_cell_length_b                   7.780(10)
_cell_length_c                   7.780(10)
_cell_volume                     304(2)
_cod_data_source_file            iceII_Kamb_mod.cif
_cod_data_source_block           iceII_Kamb1971
_cod_original_cell_volume        304.250478
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566637
The structure and ordering of ices III and V
Lobban, C.; Finney, J. L.; Kuhs, W. F.; The Journal of Chemical Physics 112 (2000) 7169–; doi:

data_1566638
_publ_section_title
;
 The structure and ordering of ices III and V
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              7169
_journal_volume                  112
_journal_year                    2000
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_common            'ice III'
_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                   6.6760(3)
_cell_length_b                   6.6760(3)
_cell_length_c                   6.9550(4)
_cell_volume                     309.98(3)
_cod_data_source_file            iceIII_Lobban2000.cif
_cod_data_source_block           iceIII_Lobban2000
_cod_original_cell_volume        309.96(2)
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566638
The structure and ordering of ices III and V
Lobban, C.; Finney, J. L.; Kuhs, W. F.; The Journal of Chemical Physics 112 (2000) 7169–; doi:

data_1566639
_publ_section_title
;
 The structure and ordering of ices III and V
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              7169
_journal_volume                  112
_journal_year                    2000
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_common            'ice V'
_space_group_IT_number           15
_space_group_name_Hall           '-A 2ya'
_space_group_name_H-M_alt        'A 1 2/a 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 109.144(4)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            28
_cell_length_a                   9.0926(4)
_cell_length_b                   7.5409(4)
_cell_length_c                   10.2547(5)
_cell_volume                     664.24(6)
_cod_data_source_file            iceV_Lobban2000.cif
_cod_data_source_block           iceV_Lobban2000
_cod_original_sg_symbol_H-M      'A 2/a'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566639
Neutron diffraction studies of ices
Lobban, C.; Ph.D. Thesis, The University of London  (1998) 209–; doi:

data_1566640
_publ_section_title
;
 Neutron diffraction studies of ices
;
_journal_name_full               'Ph.D. Thesis, The University of London'
_journal_page_first              209
_journal_volume                  -
_journal_year                    1998
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_common            'ice IV'
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            48
_cell_length_a                   8.67849(14)
_cell_length_b                   8.67849(14)
_cell_length_c                   17.0181(4)
_cell_volume                     1110.02(4)
_cod_data_source_file            iceIV_Lobban1998.cif
_cod_data_source_block           ice_IV_Lobban1998
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566640
In-situ crystal growth and neutron four-circle diffractometry under high pressure
Kuhs, W. F.; Ahsbahs, H.; Londono, D.; Finney, J. L.; Physica B: Condensed Matter  (1989) 684–; doi:

data_1566641
_publ_section_title
;
 In-situ crystal growth and neutron four-circle diffractometry under high
 pressure
;
_journal_name_full               'Physica B: Condensed Matter'
_journal_page_first              684
_journal_volume                  156-157
_journal_year                    1989
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_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                   6.210000
_cell_length_b                   6.210000
_cell_length_c                   5.730000
_cell_volume                     220.972
_cod_data_source_file            iceVI_Kuhs1989.cif
_cod_data_source_block           iceVI_Kuhs1989
_cod_original_cell_volume        220.97
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566641
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.; Journal of Chemical Physics 81 (1984) 3612–; doi:

data_1566642
_publ_section_title
;
 Structure and hydrogen ordering in ices VI, VII, and VIII by neutron
 powder diffraction
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              3612
_journal_volume                  81
_journal_year                    1984
_chemical_formula_sum            'D2 O'
_chemical_name_systematic        'Ice VII'
_space_group_IT_number           224
_space_group_name_Hall           '-P 4bc 2bc 3'
_space_group_name_H-M_alt        'P n -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      224
_symmetry_space_group_name_H-M   '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                   3.344(2)
_cell_length_b                   3.344
_cell_length_c                   3.344
_cell_volume                     37.39(2)
_refine_ls_R_factor_all          0.033
_cod_data_source_file            iceVII_Kuhs1984.cif
_cod_data_source_block           iceVII_Kuhs1984
_cod_original_cell_volume        37.39
_cod_original_sg_symbol_H-M      'P n -3 m Z'
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566642
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.; Journal of Chemical Physics 81 (1984) 3612–; doi:

data_1566643
_publ_section_title
;
 Structure and hydrogen ordering in ices VI, VII, and VIII by neutron
 powder diffraction
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              3612
_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                   4.669(3)
_cell_length_b                   4.669
_cell_length_c                   6.810(4)
_cell_volume                     148.46(13)
_refine_ls_R_factor_all          0.068
_cod_data_source_file            iceVIII_Kuhs1984.cif
_cod_data_source_block           iceVIII_Kuhs1984
_cod_original_cell_volume        148.46
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566643
On a nearly proton-ordered structure for ice IX
La Placa, S. J.; Hamilton, W. C.; Kamb, B.; Prakash, A.; The Journal of Chemical Physics 58 (1973) 567–; doi:

data_1566644
_publ_section_title
;
 On a nearly proton-ordered structure for ice IX
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              567
_journal_volume                  58
_journal_year                    1973
_chemical_formula_structural     'D2 O'
_chemical_formula_sum            'D2 O'
_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.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   6.73(1)
_cell_length_b                   6.73(1)
_cell_length_c                   6.83(1)
_cell_volume                     309.4(8)
_diffrn_ambient_temperature      110.
_exptl_crystal_density_diffrn    1.29
_cod_data_source_file            iceIX_LaPlaca.cif
_cod_data_source_block           iceIII_LaPlaca1973
_cod_original_cell_volume        309.35
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566644
The equilibrium low-temperature structure of ice
Leadbetter, A. J.; Ward, R. C.; Clark, J. W.; Tucker, P. A.; Matsuo, T.; Suga, H.; The Journal of Chemical Physics 82 (1985) 424–; doi:

data_1566645
_publ_section_title
;
 The equilibrium low-temperature structure of ice
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              424
_journal_volume                  82
_journal_year                    1985
_chemical_formula_sum            'D2 O'
_chemical_name_systematic        'ice XI'
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.5019(5)
_cell_length_b                   7.7978(8)
_cell_length_c                   7.3280(2)
_cell_volume                     257.25(4)
_cod_data_source_file            iceXI_Leadbetter1985.cif
_cod_data_source_block           iceXI_Leadbetter1985
_cod_original_cell_volume        257.25
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566645
The structure of a new phase of ice
Lobban, C.; Finney, J. L.; Kuhs, W. F.; Nature 391 (1998) 268–; doi:

data_1566646
_publ_section_title
;
 The structure of a new phase of ice
;
_journal_name_full               Nature
_journal_page_first              268
_journal_volume                  391
_journal_year                    1998
_chemical_formula_sum            'D2 O'
_chemical_name_systematic        'ice XII'
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.304
_cell_length_b                   8.304
_cell_length_c                   4.024
_cell_volume                     277.481
_cod_data_source_file            iceXII_Lobban1998.cif
_cod_data_source_block           iceXII_Lobban1998
_cod_original_cell_volume        277.48
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566646
The preparation and structures of hydrogen ordered phases of ice
Salzmann, C. G.; Radaelli, P. G.; Hallbrucker, A.; Mayer, E.; Finney, J. L.; Science 311 (2006) 1758–; doi:

data_1566647
_publ_section_title
;
 The preparation and structures of hydrogen ordered phases of ice
;
_journal_name_full               Science
_journal_page_first              1758
_journal_volume                  311
_journal_year                    2006
_chemical_formula_sum            'D2 O'
_chemical_name_systematic        'ice XIII'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.6873(9)
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   9.2417(1)
_cell_length_b                   7.4724(1)
_cell_length_c                   10.2970(1)
_cell_volume                     669.521(14)
_cod_data_source_file            iceXIII_Salzmann2006.cif
_cod_data_source_block           iceXIII_Salzmann2006
_cod_original_cell_volume        669.52
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566647
The preparation and structures of hydrogen ordered phases of ice
Salzmann, C. G.; Radaelli, P. G.; Hallbrucker, A.; Mayer, E.; Finney, J. L.; Science 311 (2006) 1758–; doi:

data_1566648
_publ_section_title
;
 The preparation and structures of hydrogen ordered phases of ice
;
_journal_name_full               Science
_journal_page_first              1758
_journal_volume                  311
_journal_year                    2006
_chemical_formula_sum            'D2 O'
_chemical_name_systematic        'ice XIV'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.3499(2)
_cell_length_b                   8.1391(2)
_cell_length_c                   4.0825(1)
_cell_volume                     277.449(12)
_cod_data_source_file            iceXIV_Salzmann2006.cif
_cod_data_source_block           iceXIV_Salzmann2006
_cod_original_cell_volume        277.45
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566648
Detailed crystallographic analysis of the ice VI to ice XV hydrogen ordering phase transition
Salzmann, C. G.; Slater, B.; Radaelli, P. G.; Finney, J. L.; Shephard, J. J.; Rosillo-Lopez, M.; Hindley, J.; The Journal of Chemical Physics 145 (2016) 204501–; doi:

data_1566649
_publ_section_title
;
 Detailed crystallographic analysis of the ice VI to ice XV hydrogen
 ordering phase transition
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              204501
_journal_volume                  145
_journal_year                    2016
_chemical_formula_sum            'D2 O'
_chemical_name_common            'ice XV'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                90.033(5)
_cell_angle_beta                 89.922(3)
_cell_angle_gamma                89.999(6)
_cell_formula_units_Z            10
_cell_length_a                   6.23416(6)
_cell_length_b                   6.21697(7)
_cell_length_c                   5.83377(6)
_cell_volume                     226.103(4)
_cod_data_source_file            iceXV_Salzmann2016P-1.cif
_cod_data_source_block           iceXV_Salzmann2016
_cod_original_cell_volume        226.102582
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566649
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_1566650
_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 XV'
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            10
_cell_length_a                   6.2450(6)
_cell_length_b                   6.2420(6)
_cell_length_c                   5.77577(9)
_cell_volume                     225.15(3)
_cod_data_source_file            iceXV_Komatsu2016Pmmn.cif
_cod_data_source_block           iceXV_Komatsu2016
_cod_original_cell_volume        225.144(4)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566650
Formation and properties of ice XVI obtained by emptying a type sII clathrate hydrate
Falenty, A.; Hansen, T. C.; Kuhs, W. F.; Nature 516 (2014) 231–; doi:

data_1566651
_publ_section_title
;
 Formation and properties of ice XVI obtained by emptying a type sII
 clathrate hydrate
;
_journal_name_full               Nature
_journal_page_first              231
_journal_volume                  516
_journal_year                    2014
_chemical_formula_sum            'D2 O'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            136
_cell_length_a                   17.1240(3)
_cell_length_b                   17.1240(3)
_cell_length_c                   17.1240(3)
_cell_volume                     5021.29(15)
_cod_data_source_file            iceXVI_Falenty2014.cif
_cod_data_source_block           iceXVI_Falenty2014
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        5021.33(16)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566651
Refined structure of metastable ice XVII from neutron diffraction measurements
del Rosso, L.; Grazzi, F.; Celli, M.; Colognesi, D.; Garcia-Sakai, V.; Ulivi, L.; The Journal of Physical Chemistry C 120 (2016) 26955–; doi:

data_1566652
_publ_section_title
;
 Refined structure of metastable ice XVII from neutron diffraction
 measurements
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              26955
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'D2 O'
_chemical_name_common            'ice XVII'
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            6
_cell_length_a                   6.32849(14)
_cell_length_b                   6.32849(14)
_cell_length_c                   6.05472(22)
_cell_volume                     210.003(10)
_cod_data_source_file            iceXVII_delRosso2016.cif
_cod_data_source_block           iceXVII_delRosso2016
_cod_original_cell_volume        210.00
_cod_original_formula_sum        'D2 O1'
_cod_database_code               1566652