LMucko/crystallography-open-database huggingface dataset:
Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: Pna2_1 refinement, P = .0001 GPa
Lyman, P. S.; Prewitt, C. T.; Acta Crystallographica, Section B 40 (1984) 14–20; doi:10.1107/S0108768184001695

data_9007667
_publ_section_title
;
 Room- and high-pressure crystal chemistry of CoAs and FeAs
 Note: anisoB's taken from ICSD
 Sample: Pna2_1 refinement, P = .0001 GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              14
_journal_page_last               20
_journal_paper_doi               10.1107/S0108768184001695
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Fe'
_chemical_name_mineral           Westerveldite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4401
_cell_length_b                   6.0259
_cell_length_c                   3.3712
_cell_formula_units_Z            4
_cell_volume                     110.513
_database_code_amcsd             0009796
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    7.860
_cod_original_formula_sum        'Fe As'
_cod_database_code               9007667
Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: Pnam refinement, P = .0001 GPa
Lyman, P. S.; Prewitt, C. T.; Acta Crystallographica, Section B 40 (1984) 14–20; doi:10.1107/S0108768184001695

data_9007668
_publ_section_title
;
 Room- and high-pressure crystal chemistry of CoAs and FeAs
 Note: anisoB's taken from ICSD
 Sample: Pnam refinement, P = .0001 GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              14
_journal_page_last               20
_journal_paper_doi               10.1107/S0108768184001695
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Fe'
_chemical_name_mineral           Westerveldite
_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                   5.4401
_cell_length_b                   6.0259
_cell_length_c                   3.3712
_cell_formula_units_Z            4
_cell_volume                     110.513
_database_code_amcsd             0009797
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    7.860
_cod_original_formula_sum        'Fe As'
_cod_database_code               9007668
Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 2.25 GPa
Lyman, P. S.; Prewitt, C. T.; Acta Crystallographica, Section B 40 (1984) 14–20; doi:10.1107/S0108768184001695

data_9007669
_publ_section_title
;
 Room- and high-pressure crystal chemistry of CoAs and FeAs
 Note: anisoB's taken from ICSD
 Sample: P = 2.25 GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              14
_journal_page_last               20
_journal_paper_doi               10.1107/S0108768184001695
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Fe'
_chemical_name_mineral           Westerveldite
_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                   5.4240
_cell_length_b                   5.9948
_cell_length_c                   3.3386
_cell_formula_units_Z            4
_cell_volume                     108.557
_database_code_amcsd             0009798
_diffrn_ambient_pressure         2.25e+06
_exptl_crystal_density_diffrn    8.001
_cod_original_formula_sum        'Fe As'
_cod_database_code               9007669
Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 4.36 GPa
Lyman, P. S.; Prewitt, C. T.; Acta Crystallographica, Section B 40 (1984) 14–20; doi:10.1107/S0108768184001695

data_9007670
_publ_section_title
;
 Room- and high-pressure crystal chemistry of CoAs and FeAs
 Note: anisoB's taken from ICSD
 Sample: P = 4.36 GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              14
_journal_page_last               20
_journal_paper_doi               10.1107/S0108768184001695
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Fe'
_chemical_name_mineral           Westerveldite
_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                   5.411
_cell_length_b                   5.9671
_cell_length_c                   3.3122
_cell_formula_units_Z            4
_cell_volume                     106.944
_database_code_amcsd             0009799
_diffrn_ambient_pressure         4.36e+06
_exptl_crystal_density_diffrn    8.122
_cod_original_formula_sum        'Fe As'
_cod_database_code               9007670
Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 6.10 GPa
Lyman, P. S.; Prewitt, C. T.; Acta Crystallographica, Section B 40 (1984) 14–20; doi:10.1107/S0108768184001695

data_9007671
_publ_section_title
;
 Room- and high-pressure crystal chemistry of CoAs and FeAs
 Note: anisoB's taken from ICSD
 Sample: P = 6.10 GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              14
_journal_page_last               20
_journal_paper_doi               10.1107/S0108768184001695
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Fe'
_chemical_name_mineral           Westerveldite
_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                   5.403
_cell_length_b                   5.9488
_cell_length_c                   3.2902
_cell_formula_units_Z            4
_cell_volume                     105.752
_database_code_amcsd             0009800
_diffrn_ambient_pressure         6.1e+06
_exptl_crystal_density_diffrn    8.213
_cod_original_formula_sum        'Fe As'
_cod_database_code               9007671
Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: P = 8.3 GPa
Lyman, P. S.; Prewitt, C. T.; Acta Crystallographica, Section B 40 (1984) 14–20; doi:10.1107/S0108768184001695

data_9007672
_publ_section_title
;
 Room- and high-pressure crystal chemistry of CoAs and FeAs
 Note: anisoB's taken from ICSD
 Sample: P = 8.3 GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              14
_journal_page_last               20
_journal_paper_doi               10.1107/S0108768184001695
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Fe'
_chemical_name_mineral           Westerveldite
_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                   5.390
_cell_length_b                   5.928
_cell_length_c                   3.2662
_cell_formula_units_Z            4
_cell_volume                     104.361
_database_code_amcsd             0009801
_diffrn_ambient_pressure         8.3e+06
_exptl_crystal_density_diffrn    8.323
_cod_original_formula_sum        'Fe As'
_cod_database_code               9007672
Electron density distribution in ilmenite-type crystals. II. Manganese (II) titanium (IV) trioxide Sample: ilmenite structure
Kidoh, K.; Tanaka, K.; Marumo, F.; Takei, H.; Acta Crystallographica, Section B 40 (1984) 329–332; doi:10.1107/S0108768184002238

data_9007673
_publ_section_title
;
 Electron density distribution in ilmenite-type crystals. II.
 Manganese (II) titanium (IV) trioxide
 Sample: ilmenite structure
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              329
_journal_page_last               332
_journal_paper_doi               10.1107/S0108768184002238
_journal_volume                  40
_journal_year                    1984
_chemical_formula_sum            'Mn O3 Ti'
_chemical_name_mineral           Pyrophanite
_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_length_a                   5.139
_cell_length_b                   5.139
_cell_length_c                   14.283
_cell_formula_units_Z            6
_cell_volume                     326.669
_database_code_amcsd             0009805
_exptl_crystal_density_diffrn    4.600
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mn Ti O3'
_cod_database_code               9007673
Neutron diffraction study of MgNH4PO4*6H2O (struvite) and survey of water molecules donating short hydrogen bonds
Ferraris, G.; Fuess, H.; Joswig, W.; Acta Crystallographica, Section B 42 (1986) 253–258; doi:10.1107/S0108768186098269

data_9007674
_publ_section_title
;
 Neutron diffraction study of MgNH4PO4*6H2O (struvite)
 and survey of water molecules donating short hydrogen bonds
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              253
_journal_page_last               258
_journal_paper_doi               10.1107/S0108768186098269
_journal_volume                  42
_journal_year                    1986
_chemical_formula_sum            'H16 Mg N O10 P'
_chemical_name_mineral           Struvite
_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                   6.955
_cell_length_b                   6.142
_cell_length_c                   11.218
_cell_volume                     479.206
_exptl_crystal_density_diffrn    1.701
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-15
;
_cod_original_formula_sum        'Mg N H16 P O10'
_cod_database_code               9007674
_database_code_amcsd 0009807
Electron density of orthoboric acid determined by X-ray diffraction at 105 K and ab initio calculations Note: multipole refinement
Gajhede, M.; Larsen, S.; Rettrup, S.; Acta Crystallographica, Section B 42 (1986) 545–552; doi:10.1107/S0108768186097720

data_9007675
_publ_section_title
;
 Electron density of orthoboric acid determined by X-ray diffraction at
 105 K and ab initio calculations
 Note: multipole refinement
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              545
_journal_page_last               552
_journal_paper_doi               10.1107/S0108768186097720
_journal_volume                  42
_journal_year                    1986
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B H3 O3'
_chemical_name_mineral           Sassolite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.49
_cell_angle_beta                 101.46
_cell_angle_gamma                119.76
_cell_length_a                   7.0187
_cell_length_b                   7.035
_cell_length_c                   6.3472
_cell_formula_units_Z            4
_cell_volume                     262.901
_database_code_amcsd             0009809
_exptl_crystal_density_diffrn    1.562
_cod_original_formula_sum        'B O3 H3'
_cod_database_code               9007675
The structure and Si,Al distribution of the ultramarines Note: disordered synthetic counterpart to lazurite Note: occupancies changed to match formula
Tarling, S. E.; Barnes, P.; Klinowski, J.; Acta Crystallographica, Section B 44 (1988) 128–135; doi:10.1107/S0108768187011698

data_9007676
_publ_section_title
;
 The structure and Si,Al distribution of the ultramarines
 Note: disordered synthetic counterpart to lazurite
 Note: occupancies changed to match formula
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              128
_journal_page_last               135
_journal_paper_doi               10.1107/S0108768187011698
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     Na7.5Si6Al6O24S4.5*.5D2O
_chemical_formula_sum            'Al1.5 H4 Na1.875 O6.125 S1.125 Si1.5'
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0338
_cell_length_b                   9.0338
_cell_length_c                   9.0338
_cell_volume                     737.244
_database_code_amcsd             0009825
_exptl_crystal_density_diffrn    2.377
_cod_original_formula_sum        'Na1.875 (Si1.5 Al1.5) O6.125 S1.125 H4'
_cod_database_code               9007676
_amcsd_formula_title             Na7.5Si6Al6O24S4.5*.5D2O
Structure of aerugite (Ni8.5As3O16) and interrelated arsenate and germanate structural series
Fleet, M. E.; Barbier, J.; Acta Crystallographica, Section B 45 (1989) 201–205; doi:10.1107/S0108768189002727

data_9007677
_publ_section_title
;
 Structure of aerugite (Ni8.5As3O16) and interrelated
 arsenate and germanate structural series
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              201
_journal_page_last               205
_journal_paper_doi               10.1107/S0108768189002727
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'As3 Ni8.499 O16'
_chemical_name_mineral           Aerugite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                35.312
_cell_angle_beta                 35.312
_cell_angle_gamma                35.312
_cell_length_a                   9.8105
_cell_length_b                   9.8105
_cell_length_c                   9.8105
_cell_formula_units_Z            1
_cell_volume                     281.837
_database_code_amcsd             0009828
_exptl_crystal_density_diffrn    5.771
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ni8.499 As3 O16'
_cod_database_code               9007677
Structure of aerugite (Ni8.5As3O16) and interrelated arsenate and germanate structural series
Fleet, M. E.; Barbier, J.; Acta Crystallographica, Section B 45 (1989) 201–205; doi:10.1107/S0108768189002727

data_9007678
_publ_section_title
;
 Structure of aerugite (Ni8.5As3O16) and interrelated
 arsenate and germanate structural series
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              201
_journal_page_last               205
_journal_paper_doi               10.1107/S0108768189002727
_journal_volume                  45
_journal_year                    1989
_chemical_formula_structural     (Ni.45Mg.55)10Ge3O16
_chemical_formula_sum            'Ge3 Mg5.467 Ni4.533 O16'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                33.790
_cell_angle_beta                 33.790
_cell_angle_gamma                33.790
_cell_length_a                   10.1250
_cell_length_b                   10.1250
_cell_length_c                   10.1250
_cell_formula_units_Z            1
_cell_volume                     286.075
_database_code_amcsd             0009829
_exptl_crystal_density_diffrn    5.066
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        '(Ni4.533 Mg5.467) Ge3 O16'
_cod_database_code               9007678
_amcsd_formula_title             (Ni.45Mg.55)10Ge3O16
Crystal structure and nonlinear optical properties of KSnOPO4 and their comparison with KTiOPO4 Note: KTP structure
Thomas, P. A.; Glazer, A. M.; Watts, B. E.; Acta Crystallographica, Section B 46 (1990) 333–343; doi:10.1107/S0108768190001318

data_9007679
_publ_section_title
;
 Crystal structure and nonlinear optical properties of KSnOPO4
 and their comparison with KTiOPO4
 Note: KTP structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              333
_journal_page_last               343
_journal_paper_doi               10.1107/S0108768190001318
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     KTiOPO4
_chemical_formula_sum            'K O5 P Ti'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.819
_cell_length_b                   6.399
_cell_length_c                   10.584
_cell_volume                     868.193
_database_code_amcsd             0009839
_exptl_crystal_density_diffrn    3.029
_cod_original_formula_sum        'K Ti P O5'
_cod_database_code               9007679
_amcsd_formula_title             KTiOPO4
Crystal structure and nonlinear optical properties of KSnOPO4 and their comparison with KTiOPO4 Note: KTP structure
Thomas, P. A.; Glazer, A. M.; Watts, B. E.; Acta Crystallographica, Section B 46 (1990) 333–343; doi:10.1107/S0108768190001318

data_9007680
_publ_section_title
;
 Crystal structure and nonlinear optical properties of KSnOPO4
 and their comparison with KTiOPO4
 Note: KTP structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              333
_journal_page_last               343
_journal_paper_doi               10.1107/S0108768190001318
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     KSnOPO4
_chemical_formula_sum            'K O5 P Sn'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.145
_cell_length_b                   6.526
_cell_length_c                   10.738
_cell_formula_units_Z            8
_cell_volume                     921.151
_database_code_amcsd             0009840
_exptl_crystal_density_diffrn    3.876
_cod_original_formula_sum        'K Sn P O5'
_cod_database_code               9007680
_amcsd_formula_title             KSnOPO4
Structure and electron density of pentasodium trihydrogentetracarbonate Note: anisotropic displacement factors from ICSD
Fernandes, N. G.; Tellgren, R.; Olovsson, I.; Acta Crystallographica, Section B 46 (1990) 466–474; doi:10.1107/S0108768190002579

data_9007681
_publ_section_title
;
 Structure and electron density of pentasodium trihydrogentetracarbonate
 Note: anisotropic displacement factors from ICSD
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1107/S0108768190002579
_journal_volume                  46
_journal_year                    1990
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C4 H3 Na5 O12'
_chemical_name_mineral           Wegscheiderite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.770
_cell_angle_beta                 95.589
_cell_angle_gamma                95.028
_cell_length_a                   3.4762
_cell_length_b                   10.0393
_cell_length_c                   15.5969
_cell_formula_units_Z            2
_cell_volume                     511.906
_database_code_amcsd             0009841
_exptl_crystal_density_diffrn    2.323
_cod_original_formula_sum        'Na5 C4 O12 H3'
_cod_database_code               9007681
Charge densities in CoS2 and NiS2 (pyrite structure) Note: multipole model
Nowack, E.; Schwarzenbach, D.; Hahn, T.; Acta Crystallographica, Section B 47 (1991) 650–659; doi:10.1107/S0108768191004871

data_9007682
_publ_section_title
;
 Charge densities in CoS2 and NiS2 (pyrite structure)
 Note: multipole model
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              650
_journal_page_last               659
_journal_paper_doi               10.1107/S0108768191004871
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Co S2'
_chemical_name_mineral           Cattierite
_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                   5.5385
_cell_length_b                   5.5385
_cell_length_c                   5.5385
_cell_formula_units_Z            4
_cell_volume                     169.893
_database_code_amcsd             0009852
_exptl_crystal_density_diffrn    4.811
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9007682