LMucko/crystallography-open-database huggingface dataset:
A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite) Sample: X-ray refinement Locality: synthetic
Ferraris, G.; Jones, D. W.; Yerkess, J.; Acta Crystallographica, Section B 28 (1972) 209–214; doi:10.1107/S0567740872002080

data_9007546
_publ_section_title
;A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O
 (haidingerite) Sample: X-ray refinement Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              209
_journal_page_last               214
_journal_paper_doi               10.1107/S0567740872002080
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Ca H2 O5'
_chemical_name_mineral           Haidingerite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2b 2ac'
_symmetry_space_group_name_H-M   'P c n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.904
_cell_length_b                   16.161
_cell_length_c                   7.935
_cell_volume                     885.352
_database_code_amcsd             0009421
_exptl_crystal_density_diffrn    2.956
_cod_original_formula_sum        'Ca As O5 H2'
_cod_database_code               9007546
Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate and a discussion of the ammonium ion
Khan, A. A.; Baur, W. H.; Acta Crystallographica, Section B 28 (1972) 683–693; doi:10.1107/S0567740872003024

data_9007547
_publ_section_title
;
 Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate
 dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate
 and a discussion of the ammonium ion
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              683
_journal_page_last               693
_journal_paper_doi               10.1107/S0567740872003024
_journal_volume                  28
_journal_year                    1972
_chemical_formula_structural     Na(NH4)CrO4*2H2O
_chemical_formula_sum            'Cr H4 N Na O6'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_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            4
_cell_length_a                   8.413
_cell_length_b                   13.039
_cell_length_c                   6.219
_cell_volume                     682.206
_database_code_amcsd             0009428
_exptl_crystal_density_diffrn    1.840
_cod_original_formula_sum        'Na N Cr O6 H4'
_cod_database_code               9007547
_amcsd_formula_title             Na(NH4)CrO4*2H2O
Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate and a discussion of the ammonium ion
Khan, A. A.; Baur, W. H.; Acta Crystallographica, Section B 28 (1972) 683–693; doi:10.1107/S0567740872003024

data_9007548
_publ_section_title
;
 Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate
 dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate
 and a discussion of the ammonium ion
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              683
_journal_page_last               693
_journal_paper_doi               10.1107/S0567740872003024
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H10 Mg N2 O12 P2'
_chemical_name_mineral           Schertelite
_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_formula_units_Z            8
_cell_length_a                   11.49
_cell_length_b                   23.66
_cell_length_c                   8.62
_cell_volume                     2343.376
_database_code_amcsd             0009429
_exptl_crystal_density_diffrn    1.793
_cod_original_formula_sum        'Mg N2 P2 O12 H10'
_cod_database_code               9007548
The crystal structure of nesquehonite, MgCO3*3H2O
Stephan, G. W.; MacGillavry, C. H.; Acta Crystallographica, Section B 28 (1972) 1031–1033; doi:10.1107/S0567740872003668

data_9007549
_publ_section_title
;
 The crystal structure of nesquehonite, MgCO3*3H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1031
_journal_page_last               1033
_journal_paper_doi               10.1107/S0567740872003668
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H6 Mg O6'
_chemical_name_mineral           Nesquehonite
_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                 90.451
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7053
_cell_length_b                   5.3673
_cell_length_c                   12.1212
_cell_volume                     501.277
_database_code_amcsd             0009432
_exptl_crystal_density_diffrn    1.833
_cod_original_formula_sum        'Mg C O6 H6'
_cod_database_code               9007549
The crystal structure of devillite Note: z-coordinate of Cu7 altered to match reported bond lengths
Sabelli, C.; Zanazzi, P. F.; Acta Crystallographica, Section B 28 (1972) 1182–1189; doi:10.1107/S0567740872003929

data_9007550
_publ_section_title
;
 The crystal structure of devillite
 Note: z-coordinate of Cu7 altered to match reported bond lengths
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1182
_journal_page_last               1189
_journal_paper_doi               10.1107/S0567740872003929
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        'Herrengrund, Hungary'
_chemical_formula_sum            'Ca Cu4 H12 O17 S2'
_chemical_name_mineral           Devilline
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.73
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.870
_cell_length_b                   6.135
_cell_length_c                   22.191
_cell_volume                     2771.438
_database_code_amcsd             0009434
_exptl_crystal_density_diffrn    3.080
_cod_original_cell_volume        2771.439
_cod_original_formula_sum        'Ca Cu4 S2 O17 H12'
_cod_database_code               9007550
The crystal structure of alpha-Ni7S6
Fleet, M. E.; Acta Crystallographica, Section B 28 (1972) 1237–1241; doi:10.1107/S0567740872004029

data_9007551
_publ_section_title
;
 The crystal structure of alpha-Ni7S6
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1237
_journal_page_last               1241
_journal_paper_doi               10.1107/S0567740872004029
_journal_volume                  28
_journal_year                    1972
_chemical_formula_structural     Ni7S6
_chemical_formula_sum            'Ni5.629 S4.86'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2b 2'
_symmetry_space_group_name_H-M   'B m m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.274
_cell_length_b                   16.157
_cell_length_c                   11.359
_cell_formula_units_Z            4
_cell_volume                     600.869
_database_code_amcsd             0009435
_exptl_crystal_density_diffrn    5.375
_cod_original_formula_sum        'S4.86 Ni5.629'
_cod_database_code               9007551
_amcsd_formula_title             Ni7S6
Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate Locality: synthetic
Baur, W. H.; Rolin, J. L.; Acta Crystallographica, Section B 28 (1972) 1448–1455; doi:10.1107/S0567740872004443

data_9007552
_publ_section_title
;Salt hydrates. IX. The comparison of the crystal structure of magnesium
 sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate
 pentahydrate Locality: synthetic
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1448
_journal_page_last               1455
_journal_paper_doi               10.1107/S0567740872004443
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H10 Mg O9 S'
_chemical_name_mineral           Pentahydrite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.12
_cell_angle_beta                 109.82
_cell_angle_gamma                105.08
_cell_formula_units_Z            2
_cell_length_a                   6.314
_cell_length_b                   10.505
_cell_length_c                   6.030
_cell_volume                     362.347
_database_code_amcsd             0009436
_exptl_crystal_density_diffrn    1.929
_cod_depositor_comments
;
  Z value inserted to be consistent with given formula
                               Miguel.
;
_cod_original_formula_sum        'Mg S O9 H10'
_cod_database_code               9007552
The crystal structure of manganese fluorophosphate, Mn2(PO4)F
Rea, J. R.; Kostiner, E.; Acta Crystallographica, Section B 28 (1972) 2525–2529; doi:10.1107/S0567740872006417

data_9007553
_publ_section_title
;
 The crystal structure of manganese fluorophosphate, Mn2(PO4)F
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2525
_journal_page_last               2529
_journal_paper_doi               10.1107/S0567740872006417
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'F Mn2 O4 P'
_chemical_name_mineral           Triplite
_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                 119.99
_cell_angle_gamma                90
_cell_length_a                   13.410
_cell_length_b                   6.5096
_cell_length_c                   10.094
_cell_formula_units_Z            8
_cell_volume                     763.169
_database_code_amcsd             0009440
_exptl_crystal_density_diffrn    3.896
_cod_original_formula_sum        'Mn2 P O4 F'
_cod_database_code               9007553
The study of sodium nitrate by neutron diffraction Sample: T = 20 C
Paul, G. L.; Pryor, A. W.; Acta Crystallographica, Section B 28 (1972) 2700–2702; doi:10.1107/S0567740872006806

data_9007554
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 20 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1107/S0567740872006806
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'N Na O3'
_chemical_name_mineral           Nitratine
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.070
_cell_length_b                   5.070
_cell_length_c                   16.82
_cell_formula_units_Z            6
_cell_volume                     374.432
_database_code_amcsd             0009441
_diffrn_ambient_temperature      293.15
_exptl_crystal_density_diffrn    2.262
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Na N O3'
_cod_database_code               9007554
The study of sodium nitrate by neutron diffraction Sample: T = 100 C
Paul, G. L.; Pryor, A. W.; Acta Crystallographica, Section B 28 (1972) 2700–2702; doi:10.1107/S0567740872006806

data_9007555
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 100 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1107/S0567740872006806
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'N Na O3'
_chemical_name_mineral           Nitratine
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.074
_cell_length_b                   5.074
_cell_length_c                   16.97
_cell_formula_units_Z            6
_cell_volume                     378.367
_database_code_amcsd             0009442
_diffrn_ambient_temperature      373.15
_exptl_crystal_density_diffrn    2.238
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Na N O3'
_cod_database_code               9007555
The study of sodium nitrate by neutron diffraction Sample: T = 180 C
Paul, G. L.; Pryor, A. W.; Acta Crystallographica, Section B 28 (1972) 2700–2702; doi:10.1107/S0567740872006806

data_9007556
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 180 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1107/S0567740872006806
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'N Na O3'
_chemical_name_mineral           Nitratine
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.077
_cell_length_b                   5.077
_cell_length_c                   17.13
_cell_formula_units_Z            6
_cell_volume                     382.386
_database_code_amcsd             0009443
_diffrn_ambient_temperature      453.15
_exptl_crystal_density_diffrn    2.215
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Na N O3'
_cod_database_code               9007556
The study of sodium nitrate by neutron diffraction Sample: T = 230 C
Paul, G. L.; Pryor, A. W.; Acta Crystallographica, Section B 28 (1972) 2700–2702; doi:10.1107/S0567740872006806

data_9007557
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 230 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1107/S0567740872006806
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'N Na O3'
_chemical_name_mineral           Nitratine
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.079
_cell_length_b                   5.079
_cell_length_c                   17.23
_cell_formula_units_Z            6
_cell_volume                     384.922
_database_code_amcsd             0009444
_diffrn_ambient_temperature      503.15
_exptl_crystal_density_diffrn    2.200
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Na N O3'
_cod_database_code               9007557
The study of sodium nitrate by neutron diffraction Sample: T = 250 C
Paul, G. L.; Pryor, A. W.; Acta Crystallographica, Section B 28 (1972) 2700–2702; doi:10.1107/S0567740872006806

data_9007558
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 250 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1107/S0567740872006806
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'N Na O3'
_chemical_name_mineral           Nitratine
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.081
_cell_length_b                   5.081
_cell_length_c                   17.27
_cell_formula_units_Z            6
_cell_volume                     386.119
_database_code_amcsd             0009445
_diffrn_ambient_temperature      523.15
_exptl_crystal_density_diffrn    2.193
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Na N O3'
_cod_database_code               9007558
The study of sodium nitrate by neutron diffraction Sample: T = 268 C
Paul, G. L.; Pryor, A. W.; Acta Crystallographica, Section B 28 (1972) 2700–2702; doi:10.1107/S0567740872006806

data_9007559
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 268 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1107/S0567740872006806
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'N Na O3'
_chemical_name_mineral           Nitratine
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.082
_cell_length_b                   5.082
_cell_length_c                   17.31
_cell_formula_units_Z            6
_cell_volume                     387.166
_database_code_amcsd             0009446
_diffrn_ambient_temperature      541.15
_exptl_crystal_density_diffrn    2.187
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Na N O3'
_cod_database_code               9007559
The study of sodium nitrate by neutron diffraction Sample: T = 290 C
Paul, G. L.; Pryor, A. W.; Acta Crystallographica, Section B 28 (1972) 2700–2702; doi:10.1107/S0567740872006806

data_9007560
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 290 C
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1107/S0567740872006806
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'N Na O3'
_chemical_name_mineral           Nitratine
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.084
_cell_length_b                   5.084
_cell_length_c                   8.175
_cell_formula_units_Z            3
_cell_volume                     182.991
_database_code_amcsd             0009447
_diffrn_ambient_temperature      563.15
_exptl_crystal_density_diffrn    2.314
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Na N O3'
_cod_database_code               9007560
The study of sodium nitrate by neutron diffraction Sample: T = 20 C, refined incorporating curvilinear motion of O atom
Paul, G. L.; Pryor, A. W.; Acta Crystallographica, Section B 28 (1972) 2700–2702; doi:10.1107/S0567740872006806

data_9007561
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 20 C, refined incorporating curvilinear motion of O atom
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1107/S0567740872006806
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'N Na O3'
_chemical_name_mineral           Nitratine
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.070
_cell_length_b                   5.070
_cell_length_c                   16.82
_cell_formula_units_Z            6
_cell_volume                     374.432
_database_code_amcsd             0009448
_diffrn_ambient_temperature      293.15
_exptl_crystal_density_diffrn    2.262
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Na N O3'
_cod_database_code               9007561
The study of sodium nitrate by neutron diffraction Sample: T = 100 C, refined incorporating curvilinear motion of O atom
Paul, G. L.; Pryor, A. W.; Acta Crystallographica, Section B 28 (1972) 2700–2702; doi:10.1107/S0567740872006806

data_9007562
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 100 C, refined incorporating curvilinear motion of O atom
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1107/S0567740872006806
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'N Na O3'
_chemical_name_mineral           Nitratine
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.074
_cell_length_b                   5.074
_cell_length_c                   16.97
_cell_formula_units_Z            6
_cell_volume                     378.367
_database_code_amcsd             0009449
_diffrn_ambient_temperature      373.15
_exptl_crystal_density_diffrn    2.238
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Na N O3'
_cod_database_code               9007562