LMucko/crystallography-open-database huggingface dataset:
The study of sodium nitrate by neutron diffraction Sample: T = 180 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_9007563
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 180 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                   5.077
_cell_length_b                   5.077
_cell_length_c                   17.13
_cell_formula_units_Z            6
_cell_volume                     382.386
_database_code_amcsd             0009450
_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               9007563
The study of sodium nitrate by neutron diffraction Sample: T = 230 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_9007564
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 230 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                   5.079
_cell_length_b                   5.079
_cell_length_c                   17.23
_cell_formula_units_Z            6
_cell_volume                     384.922
_database_code_amcsd             0009451
_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               9007564
The study of sodium nitrate by neutron diffraction Sample: T = 250 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_9007565
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 250 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                   5.081
_cell_length_b                   5.081
_cell_length_c                   17.27
_cell_formula_units_Z            6
_cell_volume                     386.119
_database_code_amcsd             0009452
_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               9007565
The study of sodium nitrate by neutron diffraction Sample: T = 268 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_9007566
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 268 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                   5.082
_cell_length_b                   5.082
_cell_length_c                   17.31
_cell_formula_units_Z            6
_cell_volume                     387.166
_database_code_amcsd             0009453
_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               9007566
The study of sodium nitrate by neutron diffraction Sample: T = 290 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_9007567
_publ_section_title
;
 The study of sodium nitrate by neutron diffraction
 Sample: T = 290 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           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             0009454
_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               9007567
The crystal structure of zeophyllite
Merlino, S.; Acta Crystallographica, Section B 28 (1972) 2726–2732; doi:10.1107/S0567740872006855

data_9007568
_publ_section_title
;
 The crystal structure of zeophyllite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2726
_journal_page_last               2732
_journal_paper_doi               10.1107/S0567740872006855
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        'Radzein, Bohemia, Czech Republic'
_chemical_formula_sum
'Al0.7 Ca12.098 F8.4 H13 Mg0.1 Na0.102 O35.6 Si10'
_chemical_name_mineral           Zeophyllite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.36
_cell_length_b                   9.36
_cell_length_c                   36.48
_cell_volume                     2767.816
_database_code_amcsd             0009455
_exptl_crystal_density_diffrn    2.757
_cod_original_cell_volume        2767.815
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca12.098 Al.7 Mg.1 Na.102 Si10 O35.6 F8.4 H13'
_cod_database_code               9007568
Redetermination of the structures of potassium sulphate and potassium chromate: the effect of electrostatic crystal forces upon observed bond length
McGinnety, J. A.; Acta Crystallographica, Section B 28 (1972) 2845–2852; doi:10.1107/S0567740872007022

data_9007569
_publ_section_title
;Redetermination of the structures of potassium sulphate and potassium
 chromate: the effect of electrostatic crystal forces upon observed bond
 length
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2845
_journal_page_last               2852
_journal_paper_doi               10.1107/S0567740872007022
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'K2 O4 S'
_chemical_name_mineral           Arcanite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.476
_cell_length_b                   10.071
_cell_length_c                   5.763
_cell_formula_units_Z            4
_cell_volume                     433.901
_database_code_amcsd             0009456
_exptl_crystal_density_diffrn    2.668
_cod_original_formula_sum        'K2 S O4'
_cod_database_code               9007569
Redetermination of the structures of potassium sulphate and potassium chromate: the effect of electrostatic crystal forces upon observed bond length
McGinnety, J. A.; Acta Crystallographica, Section B 28 (1972) 2845–2852; doi:10.1107/S0567740872007022

data_9007570
_publ_section_title
;Redetermination of the structures of potassium sulphate and potassium
 chromate: the effect of electrostatic crystal forces upon observed bond
 length
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2845
_journal_page_last               2852
_journal_paper_doi               10.1107/S0567740872007022
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'Cr K2 O4'
_chemical_name_mineral           Tarapacaite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.663
_cell_length_b                   10.388
_cell_length_c                   5.922
_cell_formula_units_Z            4
_cell_volume                     471.410
_database_code_amcsd             0009457
_exptl_crystal_density_diffrn    2.736
_cod_original_formula_sum        'K2 Cr O4'
_cod_database_code               9007570
Hydrogen bonding in the crystalline state. Crystal structure of MgHAsO4*7H2O roesslerite Note: B(1,3) of O2 was altered to reproduce axial lengths
Ferraris, G.; Franchini-Angela M; Acta Crystallographica, Section B 29 (1973) 286–292; doi:10.1107/S0567740873002360

data_9007571
_publ_section_title
;
 Hydrogen bonding in the crystalline state. Crystal structure of MgHAsO4*7H2O
 roesslerite
 Note: B(1,3) of O2 was altered to reproduce axial lengths
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              286
_journal_page_last               292
_journal_paper_doi               10.1107/S0567740873002360
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As H15 Mg O11'
_chemical_name_mineral           Rosslerite
_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                 95.15
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.6918
_cell_length_b                   25.744
_cell_length_c                   11.538
_cell_volume                     1979.670
_database_code_amcsd             0009474
_exptl_crystal_density_diffrn    1.948
_cod_original_formula_sum        'Mg As O11 H15'
_cod_database_code               9007571
The crystal structure refinement of chalcopyrite, CuFeS2
Hall, S. R.; Stewart, J. M.; Acta Crystallographica, Section B 29 (1973) 579–585; doi:10.1107/S0567740873002943

data_9007572
_publ_section_title
;
 The crystal structure refinement of chalcopyrite, CuFeS2
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              579
_journal_page_last               585
_journal_paper_doi               10.1107/S0567740873002943
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'Cu Fe S2'
_chemical_name_mineral           Chalcopyrite
_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                   5.289
_cell_length_b                   5.289
_cell_length_c                   10.423
_cell_formula_units_Z            4
_cell_volume                     291.568
_database_code_amcsd             0009476
_exptl_crystal_density_diffrn    4.181
_cod_database_code               9007572
Hydrogen bonding in the crystalline state. Refinement of the crystal structure of MgNH4AsO4*6(H2O), arsenstruvite
Ferraris, G.; Franchini-Angela M; Acta Crystallographica, Section B 29 (1973) 859–863; doi:10.1107/S0567740873003456

data_9007573
_publ_section_title
;Hydrogen bonding in the crystalline state. Refinement of the crystal
 structure of MgNH4AsO4*6(H2O), arsenstruvite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              859
_journal_page_last               863
_journal_paper_doi               10.1107/S0567740873003456
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As H16 Mg N O10'
_chemical_name_mineral           Arsenstruvite
_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            2
_cell_length_a                   7.054
_cell_length_b                   6.205
_cell_length_c                   11.368
_cell_volume                     497.578
_database_code_amcsd             0009477
_exptl_crystal_density_diffrn    1.931
_cod_original_formula_sum        'As Mg O10 N H16'
_cod_database_code               9007573
The crystal structure of braggite, (Pt,Pd,Ni)S
Childs, J. D.; Hall, S. R.; Acta Crystallographica, Section B 29 (1973) 1446–1451; doi:10.1107/S056774087300470X

data_9007574
_publ_section_title
;
 The crystal structure of braggite, (Pt,Pd,Ni)S
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1446
_journal_page_last               1451
_journal_paper_doi               10.1107/S056774087300470X
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source
'Potgietersrust district, Transvaal, South Africa'
_chemical_formula_sum            'Ni0.5 Pd Pt2.5 S4'
_chemical_name_mineral           Braggite
_space_group_IT_number           84
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.380
_cell_length_b                   6.380
_cell_length_c                   6.570
_cell_formula_units_Z            2
_cell_volume                     267.428
_database_code_amcsd             0009481
_exptl_crystal_density_diffrn    9.335
_cod_original_formula_sum        'Pd (Pt2.5 Ni.5) S4'
_cod_database_code               9007574
The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6
Giacovazzo, C.; Menchetti, S.; Scordari, F.; Acta Crystallographica, Section B 29 (1973) 1986–1990; doi:10.1107/S056774087300590X

data_9007575
_publ_section_title
;
 The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1986
_journal_page_last               1990
_journal_paper_doi               10.1107/S056774087300590X
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'C H6 Cu2 O21 Pb5 S3'
_chemical_name_mineral           Caledonite
_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            2
_cell_length_a                   20.089
_cell_length_b                   7.146
_cell_length_c                   6.560
_cell_volume                     941.727
_exptl_crystal_density_diffrn    5.690
_cod_depositor_comments
;
 Fixing _atom_site_label values from 'Sl' to 'S1'.

 Antanas Vaitkus
 2013-04-02
;
_cod_original_formula_sum        'Pb5 Cu2 S3 (O21 C) H6'
_cod_database_code               9007575
_database_code_amcsd 0009484
Barium chloride silicate with an open framework: verplanckite
Kampf, A. R.; Khan, A. A.; Baur, W. H.; Acta Crystallographica, Section B 29 (1973) 2019–2021; doi:10.1107/S0567740873005996

data_9007576
_publ_section_title
;
 Barium chloride silicate with an open framework: verplanckite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2019
_journal_page_last               2021
_journal_paper_doi               10.1107/S0567740873005996
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source
'Esquire No. 7 mine, Big Creek, Fresno County, California, USA'
_chemical_formula_sum            'Ba6 Cl4.6 Fe0.15 H0.5 Mn2.082 O19 Si6 Ti0.768'
_chemical_name_mineral           Verplanckite
_space_group_IT_number           191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.398
_cell_length_b                   16.398
_cell_length_c                   7.200
_cell_volume                     1676.660
_database_code_amcsd             0009485
_exptl_crystal_density_diffrn    3.208
_cod_original_formula_sum        'Ba6 (Mn2.082 Ti.768 Fe.15) Si6 O19 Cl4.6 H.5'
_cod_database_code               9007576
Metavariscite - A redetermination of its crystal structure
Kniep, R.; Mootz, D.; Acta Crystallographica, Section B 29 (1973) 2292–2294; doi:10.1107/S0567740873006503

data_9007577
_publ_section_title
;
 Metavariscite - A redetermination of its crystal structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2292
_journal_page_last               2294
_journal_paper_doi               10.1107/S0567740873006503
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source        'Utalith Hill, Lucin, Utah, USA'
_chemical_formula_sum            'Al H4 O6 P'
_chemical_name_mineral           Metavariscite
_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                 90.35
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.178
_cell_length_b                   9.514
_cell_length_c                   8.454
_cell_volume                     416.466
_database_code_amcsd             0009488
_exptl_crystal_density_diffrn    2.520
_cod_original_formula_sum        'Al P O6 H4'
_cod_database_code               9007577
The crystal structure of wittichenite, Cu3BiS3
Kocman, V.; Nuffield, E. W.; Acta Crystallographica, Section B 29 (1973) 2528–2535; doi:10.1107/S0567740873006953

data_9007578
_publ_section_title
;
 The crystal structure of wittichenite, Cu3BiS3
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2528
_journal_page_last               2535
_journal_paper_doi               10.1107/S0567740873006953
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source        'Daniel Mine, Wittichen, Baden, Germany'
_chemical_formula_sum            'Bi Cu3 S3'
_chemical_name_mineral           Wittichenite
_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_length_a                   7.723
_cell_length_b                   10.395
_cell_length_c                   6.716
_cell_formula_units_Z            4
_cell_volume                     539.164
_database_code_amcsd             0009490
_exptl_crystal_density_diffrn    6.108
_cod_original_formula_sum        'Cu3 Bi S3'
_cod_database_code               9007578
The crystal structure of getchellite, AsSbS3
Guillermo, T. R.; Wuensch, B. J.; Acta Crystallographica, Section B 29 (1973) 2536–2541; doi:10.1107/S0567740873006965

data_9007579
_publ_section_title
;
 The crystal structure of getchellite, AsSbS3
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2536
_journal_page_last               2541
_journal_paper_doi               10.1107/S0567740873006965
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'As S3 Sb'
_chemical_name_mineral           Getchellite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.365
_cell_angle_gamma                90
_cell_length_a                   11.8568
_cell_length_b                   9.0152
_cell_length_c                   10.1938
_cell_formula_units_Z            8
_cell_volume                     976.290
_database_code_amcsd             0009491
_exptl_crystal_density_diffrn    3.985
_cod_original_formula_sum        '(As Sb) S3'
_cod_database_code               9007579