LMucko/crystallography-open-database huggingface dataset:
The crystal structure of tetragonal KH2PO4 and KD2PO4 as a function of temperature Sample: T = 127 K
Nelmes, R. J.; Meyer, G. M.; Tibballs, J. E.; Journal of Physics C: Solid State Physics 15 (1982) 59–75; doi:10.1088/0022-3719/15/1/005

data_9009999
_publ_section_title
;
 The crystal structure of tetragonal KH2PO4
 and KD2PO4 as a function of temperature
 Sample: T = 127 K
;
_journal_name_full               'Journal of Physics C: Solid State Physics'
_journal_page_first              59
_journal_page_last               75
_journal_paper_doi               10.1088/0022-3719/15/1/005
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     KH2PO4
_chemical_formula_sum            'H2 K O4 P'
_chemical_name_mineral           Archerite
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.4264
_cell_length_b                   7.4264
_cell_length_c                   6.931
_cell_formula_units_Z            4
_cell_volume                     382.254
_database_code_amcsd             0013164
_diffrn_ambient_temperature      127
_exptl_crystal_density_diffrn    2.365
_cod_original_cell_volume        382.255
_cod_original_formula_sum        'K H2 P O4'
_cod_database_code               9009999
The crystal structure of tetragonal KH2PO4 and KD2PO4 as a function of temperature Sample: T = 295 K
Nelmes, R. J.; Meyer, G. M.; Tibballs, J. E.; Journal of Physics C: Solid State Physics 15 (1982) 59–75; doi:10.1088/0022-3719/15/1/005

data_9010000
_publ_section_title
;
 The crystal structure of tetragonal KH2PO4
 and KD2PO4 as a function of temperature
 Sample: T = 295 K
;
_journal_name_full               'Journal of Physics C: Solid State Physics'
_journal_page_first              59
_journal_page_last               75
_journal_paper_doi               10.1088/0022-3719/15/1/005
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     KH2PO4
_chemical_formula_sum            'H2 K O4 P'
_chemical_name_mineral           Archerite
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.4521
_cell_length_b                   7.4521
_cell_length_c                   6.974
_cell_formula_units_Z            4
_cell_volume                     387.293
_database_code_amcsd             0013165
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    2.334
_cod_original_formula_sum        'K H2 P O4'
_cod_database_code               9010000
The crystal structure of tetragonal KH2PO4 and KD2PO4 as a function of temperature Sample: T = 227 K
Nelmes, R. J.; Meyer, G. M.; Tibballs, J. E.; Journal of Physics C: Solid State Physics 15 (1982) 59–75; doi:10.1088/0022-3719/15/1/005

data_9010001
_publ_section_title
;
 The crystal structure of tetragonal KH2PO4
 and KD2PO4 as a function of temperature
 Sample: T = 227 K
;
_journal_name_full               'Journal of Physics C: Solid State Physics'
_journal_page_first              59
_journal_page_last               75
_journal_paper_doi               10.1088/0022-3719/15/1/005
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     KD2PO4
_chemical_formula_sum            'D2 K O4 P'
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.459
_cell_length_b                   7.459
_cell_length_c                   6.957
_cell_formula_units_Z            4
_cell_volume                     387.064
_diffrn_ambient_temperature      227
_exptl_crystal_density_diffrn    2.370
_cod_original_formula_sum        'K D2 P O4'
_cod_database_code               9010001
_database_code_amcsd 0013166
The crystal structure of tetragonal KH2PO4 and KD2PO4 as a function of temperature Sample: T = 263 K
Nelmes, R. J.; Meyer, G. M.; Tibballs, J. E.; Journal of Physics C: Solid State Physics 15 (1982) 59–75; doi:10.1088/0022-3719/15/1/005

data_9010002
_publ_section_title
;
 The crystal structure of tetragonal KH2PO4
 and KD2PO4 as a function of temperature
 Sample: T = 263 K
;
_journal_name_full               'Journal of Physics C: Solid State Physics'
_journal_page_first              59
_journal_page_last               75
_journal_paper_doi               10.1088/0022-3719/15/1/005
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     KD2PO4
_chemical_formula_sum            'D2 K O4 P'
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.4794
_cell_length_b                   7.4794
_cell_length_c                   6.995
_cell_formula_units_Z            4
_cell_volume                     391.310
_diffrn_ambient_temperature      263
_exptl_crystal_density_diffrn    2.344
_cod_original_formula_sum        'K D2 P O4'
_cod_database_code               9010002
_database_code_amcsd 0013167
The crystal structure of nickel arsenide Note: room temperature, solution 1
Thompson, J. G.; Rae, A. D.; Withers, R. L.; Welberry, T. R.; Willis, A. C.; Journal of Physics C: Solid State Physics 21 (1988) 4007–4015; doi:10.1088/0022-3719/21/22/016

data_9010003
_publ_section_title
;
 The crystal structure of nickel arsenide
 Note: room temperature, solution 1
;
_journal_name_full               'Journal of Physics C: Solid State Physics'
_journal_page_first              4007
_journal_page_last               4015
_journal_paper_doi               10.1088/0022-3719/21/22/016
_journal_volume                  21
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Ni'
_chemical_name_mineral           Nickeline
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.8568
_cell_length_b                   6.2682
_cell_length_c                   5.0340
_cell_formula_units_Z            12
_cell_volume                     342.577
_database_code_amcsd             0013179
_exptl_crystal_density_diffrn    7.772
_cod_original_formula_sum        'Ni As'
_cod_database_code               9010003
The crystal structure of nickel arsenide Note: room temperature, solution 2
Thompson, J. G.; Rae, A. D.; Withers, R. L.; Welberry, T. R.; Willis, A. C.; Journal of Physics C: Solid State Physics 21 (1988) 4007–4015; doi:10.1088/0022-3719/21/22/016

data_9010004
_publ_section_title
;
 The crystal structure of nickel arsenide
 Note: room temperature, solution 2
;
_journal_name_full               'Journal of Physics C: Solid State Physics'
_journal_page_first              4007
_journal_page_last               4015
_journal_paper_doi               10.1088/0022-3719/21/22/016
_journal_volume                  21
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Ni'
_chemical_name_mineral           Nickeline
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.8568
_cell_length_b                   6.2682
_cell_length_c                   5.0340
_cell_formula_units_Z            12
_cell_volume                     342.577
_database_code_amcsd             0013180
_exptl_crystal_density_diffrn    7.772
_cod_original_formula_sum        'Ni As'
_cod_database_code               9010004
Riesame della struttura cristallina della nadorite: PbSbO2Cl
Giuseppetti, G.; Tadini, C.; Periodico di Mineralogia 42 (1973) 335–345; doi:

data_9010005
_publ_section_title
;
 Riesame della struttura cristallina della nadorite: PbSbO2Cl
;
_journal_name_full               'Periodico di Mineralogia'
_journal_page_first              335
_journal_page_last               345
_journal_volume                  42
_journal_year                    1973
_chemical_compound_source        'Djebel Nador, Algeria'
_chemical_formula_sum            'Cl O2 Pb Sb'
_chemical_name_mineral           Nadorite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.603
_cell_length_b                   12.245
_cell_length_c                   5.448
_cell_formula_units_Z            4
_cell_volume                     373.780
_database_code_amcsd             0014937
_exptl_crystal_density_diffrn    7.044
_cod_original_formula_sum        'Pb Sb O2 Cl'
_cod_database_code               9010005
Refinement of the structure of the group NH4 in the structure of ammonium chloride
Vainshtein B K; Trudy Instituta Kristallografii Akademiya Nauk SSSR 12 (1956) 18–24; doi:

data_9010006
_publ_section_title
;
 Refinement of the structure of the group NH4
 in the structure of ammonium chloride
;
_journal_name_full
'Trudy Instituta Kristallografii Akademiya Nauk SSSR'
_journal_page_first              18
_journal_page_last               24
_journal_volume                  12
_journal_year                    1956
_chemical_formula_sum            'Cl H4 N'
_chemical_name_mineral           'Sal ammoniac'
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.86
_cell_length_b                   3.86
_cell_length_c                   3.86
_cell_formula_units_Z            1
_cell_volume                     57.512
_database_code_amcsd             0015628
_exptl_crystal_density_diffrn    1.544
_cod_original_formula_sum        'N H4 Cl'
_cod_database_code               9010006
On the dimorphy between the variscite and clinovariscite group: refined finestructural relationship of strengite and clinostrengite, Fe(PO4)*2H2O Note: x(O3) corrected to match reported bond lengths
Taxer, K.; Bartl, H.; Crystal Research and Technology 39 (2004) 1080–1088; doi:10.1002/crat.200410293

data_9010007
_publ_section_title
;
 On the dimorphy between the variscite and clinovariscite group: refined
 finestructural relationship of strengite and clinostrengite, Fe(PO4)*2H2O
 Note: x(O3) corrected to match reported bond lengths
;
_journal_name_full               'Crystal Research and Technology'
_journal_page_first              1080
_journal_page_last               1088
_journal_paper_doi               10.1002/crat.200410293
_journal_volume                  39
_journal_year                    2004
_chemical_compound_source        'Kreuzberg, Pleystein, Barvaria'
_chemical_formula_sum            'Fe H4 O6 P'
_chemical_name_mineral           Strengite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.722
_cell_length_b                   9.878
_cell_length_c                   10.1187
_cell_formula_units_Z            8
_cell_volume                     871.786
_database_code_amcsd             0012324
_exptl_crystal_density_diffrn    2.847
_cod_original_formula_sum        'Fe P O6 H4'
_cod_database_code               9010007
On the dimorphy between the variscite and clinovariscite group: refined finestructural relationship of strengite and clinostrengite, Fe(PO4)*2H2O
Taxer, K.; Bartl, H.; Crystal Research and Technology 39 (2004) 1080–1088; doi:10.1002/crat.200410293

data_9010008
_publ_section_title
;
 On the dimorphy between the variscite and clinovariscite group: refined
 finestructural relationship of strengite and clinostrengite, Fe(PO4)*2H2O
;
_journal_name_full               'Crystal Research and Technology'
_journal_page_first              1080
_journal_page_last               1088
_journal_paper_doi               10.1002/crat.200410293
_journal_volume                  39
_journal_year                    2004
_chemical_compound_source        'Kreuzberg, Pleystein, Barvaria'
_chemical_formula_sum            'Fe H4 O6 P'
_chemical_name_mineral           Strengite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.54
_cell_angle_gamma                90
_cell_length_a                   5.335
_cell_length_b                   9.808
_cell_length_c                   8.720
_cell_formula_units_Z            4
_cell_volume                     456.260
_database_code_amcsd             0012325
_exptl_crystal_density_diffrn    2.720
_cod_original_formula_sum        'Fe P O6 H4'
_cod_database_code               9010008
Merumite, a complex assemblage of chromium minerals from Guyana
Milton, C.; Appleman, D. E.; Appleman, M. H.; Chao, E. C. T.; Cuttita, F.; Dinnin, J. I.; Dwornik, E. J.; Ingram, B. L.; Rose, H. J.; U.S. Geological Survey Professional Paper 887 (1976) 1–29; doi:

data_9010009
_publ_section_title
;
 Merumite, a complex assemblage of chromium minerals from Guyana
;
_journal_name_full               'U.S. Geological Survey Professional Paper'
_journal_page_first              1
_journal_page_last               29
_journal_volume                  887
_journal_year                    1976
_chemical_compound_source        Guyana
_chemical_formula_sum            'Cr H O2'
_chemical_name_mineral           Bracewellite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.492
_cell_length_b                   9.860
_cell_length_c                   2.974
_cell_volume                     131.722
_database_code_amcsd             0015707
_exptl_crystal_density_diffrn    4.286
_cod_original_formula_sum        'Cr O2 H'
_cod_database_code               9010009
Correction of intensities for preferred orientation in neutron-diffraction data of NiTi shape-memory alloy using the generalized spherical-harmonic description
Sitepu, H.; Schmahl, W. W.; Stalick, J. K.; Applied Physics A 74 (2002) S1719–S1721; doi:10.1007/s003390201840

data_9010010
_publ_section_title
;Correction of intensities for preferred orientation in neutron-diffraction
 data of NiTi shape-memory alloy using the generalized spherical-harmonic
 description
;
_journal_name_full               'Applied Physics A'
_journal_page_first              S1719
_journal_page_last               S1721
_journal_paper_doi               10.1007/s003390201840
_journal_volume                  74
_journal_year                    2002
_chemical_formula_structural     NiTi
_chemical_formula_sum            'Ni Ti'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                97.938
_cell_length_a                   2.8837
_cell_length_b                   4.6674
_cell_length_c                   4.1062
_cell_formula_units_Z            2
_cell_volume                     54.737
_database_code_amcsd             0012031
_exptl_crystal_density_diffrn    6.466
_cod_original_formula_sum        'Ti Ni'
_cod_database_code               9010010
_amcsd_formula_title             NiTi
The crystal structures of some metallic sulfides
Ramsdell, L. S.; American Mineralogist 10 (1925) 281–304; doi:

data_9010011
_publ_section_title
;
 The crystal structures of some metallic sulfides
;
_journal_name_full               'American Mineralogist'
_journal_page_first              281
_journal_page_last               304
_journal_volume                  10
_journal_year                    1925
_chemical_compound_source        'natural, unknown'
_chemical_formula_sum            'Fe S2'
_chemical_name_mineral           Pyrite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.38
_cell_length_b                   5.38
_cell_length_c                   5.38
_cell_formula_units_Z            4
_cell_volume                     155.721
_database_code_amcsd             0000006
_exptl_crystal_density_diffrn    5.118
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9010011
The crystal structure of epididymite Locality: Narsarsuk, Greenland
Robinson, P. D.; Fang, J. H.; American Mineralogist 55 (1970) 1541–1549; doi:

data_9010012
_publ_section_title
;
 The crystal structure of epididymite
 Locality: Narsarsuk, Greenland
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1541
_journal_page_last               1549
_journal_volume                  55
_journal_year                    1970
_chemical_formula_sum            'Be2 H Na2 O16 Si6'
_chemical_name_mineral           Epididymite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.74
_cell_length_b                   13.63
_cell_length_c                   7.33
_cell_volume                     1272.827
_exptl_crystal_density_diffrn    2.555
_cod_original_formula_sum        'Na2 Be2 Si6 O16 H'
_cod_database_code               9010012
Crystal structure of a new mineral, sohngeite
Scott, J. D.; American Mineralogist 56 (1971) 355–355; doi:

data_9010013
_publ_section_title
;
 Crystal structure of a new mineral, sohngeite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              355
_journal_page_last               355
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Ga H3 O3'
_chemical_name_mineral           Sohngeite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.4865
_cell_length_b                   7.4379
_cell_length_c                   7.4963
_cell_volume                     417.423
_database_code_amcsd             0000223
_exptl_crystal_density_diffrn    3.843
_cod_original_formula_sum        'Ga (O3 H3)'
_cod_database_code               9010013
Refinement of the crystal structure of apophyllite I. X-ray diffraction and physical properties
Colville, A. A.; Anderson, C. P.; Black, P. M.; American Mineralogist 56 (1971) 1222–1233; doi:

data_9010014
_publ_section_title
;
 Refinement of the crystal structure of apophyllite I. X-ray diffraction and
 physical properties
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1222
_journal_page_last               1233
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Ca4 F H14 K0.84 Na0.16 O28 Si8'
_chemical_name_mineral           Apophyllite-(KF)
_space_group_IT_number           128
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.963
_cell_length_b                   8.963
_cell_length_c                   15.804
_cell_volume                     1269.620
_exptl_crystal_density_diffrn    2.361
_cod_original_formula_sum        '(K.84 Na.16) Ca4 Si8 O28 F H14'
_cod_database_code               9010014
_cod_duplicate_entry 9000245
Semseyite (Pb9Sb8S11) and the crystal chemistry of the plagionite group, Pb3+2nSb8S15+2n Note: structure from ICSD
Kohatsu, J. J.; Wuensch, B. J.; American Mineralogist 59 (1974) 1127–1127; doi:

data_9010015
_publ_section_title
;
 Semseyite (Pb9Sb8S11) and the crystal chemistry of the plagionite group,
 Pb3+2nSb8S15+2n
 Note: structure from ICSD
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1127
_journal_page_last               1127
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Pb9 S21 Sb8'
_chemical_name_mineral           Semseyite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.047
_cell_angle_gamma                90
_cell_length_a                   13.603
_cell_length_b                   11.936
_cell_length_c                   24.453
_cell_formula_units_Z            4
_cell_volume                     3815.619
_database_code_amcsd             0000427
_exptl_crystal_density_diffrn    6.114
_cod_original_cell_volume        3815.618
_cod_original_formula_sum        'Pb9 Sb8 S21'
_cod_database_code               9010015
The crystal structure of ancylite, (RE)x(Ca,Sr)2-x(CO3)2(OH)x(2-x)H2O
dal Negro, A.; Rossi, G.; Tazzoli, V.; American Mineralogist 60 (1975) 280–284; doi:

data_9010016
_publ_section_title
;
 The crystal structure of ancylite, (RE)x(Ca,Sr)2-x(CO3)2(OH)x(2-x)H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              280
_journal_page_last               284
_journal_volume                  60
_journal_year                    1975
_chemical_compound_source        'Mont St. Hilaire, Quebec, Canada'
_chemical_formula_sum            'C H2.69 Ca0.11 Ce0.41 La0.28 O4 Sr0.2'
_chemical_name_mineral           Ancylite-(Ce)
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.03
_cell_length_b                   8.52
_cell_length_c                   7.29
_cell_volume                     312.417
_database_code_amcsd             0000454
_exptl_crystal_density_diffrn    4.188
_cod_original_formula_sum        '(Ce.41 La.28 Sr.2 Ca.11) C O4 H2.69'
_cod_database_code               9010016