LMucko/crystallography-open-database huggingface dataset:
Structural interactions of F, Cl and O H in apatites
Sudarsanan, K.; Young, R.A.; Acta Crystallographica B (24,1968-38,1982) 34 (1978) 1401–1407; doi:

data_2106593
_publ_section_title
;
 Structural interactions of F, Cl and O H in apatites
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1401
_journal_page_last               1407
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'Ca9.6964 Cl2.348 O2.008'
_chemical_name_systematic        'Ca9.7 (P6 O23.81) Cl2.35 (O H)2.01'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.564
_cell_length_b                   9.564
_cell_length_c                   6.816
_cell_volume                     539.932
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Sudarsanan_ACBCAR_1978_574.cif
_cod_data_source_block           Ca9.6964Cl2.348O2.008
_cod_original_cell_volume        539.9324
_cod_database_code               2106593
Structural interactions of F, Cl and OH in Apatites
Sudarsanan, K.; Young, R.A.; Acta Crystallographica B (24,1968-38,1982) 34 (1978) 1401–1407; doi:

data_2106594
_publ_section_title
;
 Structural interactions of F, Cl and OH in Apatites
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1401
_journal_page_last               1407
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'Ca4.9055 Cl0.594 O1.672'
_chemical_name_systematic        'Ca4.905 (P O4)3.014 Cl.595 (O H)1.67'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.488
_cell_length_b                   9.488
_cell_length_c                   6.855
_cell_volume                     534.426
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Sudarsanan_ACBCAR_1978_601.cif
_cod_data_source_block           Ca4.9055Cl0.594O1.672
_cod_original_cell_volume        534.4258
_cod_database_code               2106594
Structural interactions of F, Cl and OH in Apatites
Sudarsanan, K.; Young, R.A.; Acta Crystallographica B (24,1968-38,1982) 34 (1978) 1401–1407; doi:

data_2106595
_publ_section_title
;
 Structural interactions of F, Cl and OH in Apatites
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1401
_journal_page_last               1407
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'Ca9.5384 Cl1.5984 O2.74'
_chemical_name_systematic        'Ca9.54 P5.98 O23.58 Cl1.60 (O H)2.74'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.541
_cell_length_b                   9.541
_cell_length_c                   6.838
_cell_volume                     539.073
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Sudarsanan_ACBCAR_1978_603.cif
_cod_data_source_block           Ca9.5384Cl1.5984O2.74
_cod_original_cell_volume        539.0729
_cod_database_code               2106595
Structural interactions of F, Cl and OH in Apatites
Sudarsanan, K.; Young, R.A.; Acta Crystallographica B (24,1968-38,1982) 34 (1978) 1401–1407; doi:

data_2106596
_publ_section_title
;
 Structural interactions of F, Cl and OH in Apatites
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1401
_journal_page_last               1407
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'Ca4.8938 Cl0.2262 O0.1748'
_chemical_name_systematic        'Ca4.895 (P O4)2.995 Cl.23 F.77 (O H).35'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4215
_cell_length_b                   9.4215
_cell_length_c                   6.8739
_cell_volume                     528.414
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Sudarsanan_ACBCAR_1978_617.cif
_cod_data_source_block           Ca4.8938Cl0.2262O0.1748
_cod_original_cell_volume        528.4136
_cod_database_code               2106596
Structural interactions of F, Cl and OH in Apatites
Sudarsanan, K.; Young, R.A.; Acta Crystallographica B (24,1968-38,1982) 34 (1978) 1401–1407; doi:

data_2106597
_publ_section_title
;
 Structural interactions of F, Cl and OH in Apatites
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1401
_journal_page_last               1407
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'Ca9.5268 Cl1.3624 O1.648'
_chemical_name_systematic        'Ca9.53 P5.84 O23.33 Cl1.36 (O H)1.65 F0.57'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.483
_cell_length_b                   9.483
_cell_length_c                   6.78
_cell_volume                     528.022
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Sudarsanan_ACBCAR_1978_637.cif
_cod_data_source_block           Ca9.5268Cl1.3624O1.648
_cod_original_cell_volume        528.0218
_cod_database_code               2106597
Die Kristallstruktur des K Zn Cl3 (H2 O)2
Suesse, P.; Brehler, B.; Beitraege zur Mineralogie und Petrographie (-11,1965) 10 (1964) 132–140; doi:

data_1528897
_publ_section_title
;
 Die Kristallstruktur des K Zn Cl3 (H2 O)2
;
_journal_name_full
'Beitraege zur Mineralogie und Petrographie (-11,1965)'
_journal_page_first              132
_journal_page_last               140
_journal_volume                  10
_journal_year                    1964
_chemical_formula_sum            'Cl3 H4 K O2 Zn'
_chemical_name_systematic        'K (Zn Cl3) (H2 O)2'
_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                 107.5
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.03
_cell_length_b                   10.09
_cell_length_c                   6.26
_cell_volume                     724.687
_citation_journal_id_ASTM        BMUPA4
_cod_data_source_file            Suesse_BMUPA4_1964_367.cif
_cod_data_source_block           H4Cl3K1O2Zn1
_cod_original_cell_volume        724.6873
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'H4 Cl3 K1 O2 Zn1'
_cod_database_code               1528897
Synthesis, crystal structures and Si solubilities of new layered carbides Zr2 Al4 C5 and Zr3 Al4 C6
Sugiura, K.; Iwata, T.; Yoshida, H.; Hashimoto, S.; Fukuda, K.; Journal of Solid State Chemistry 181 (2008) 2864–2868; doi:

data_1528898
_publ_section_title
;
 Synthesis, crystal structures and Si solubilities of new layered carbides
 Zr2 Al4 C5 and Zr3 Al4 C6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2864
_journal_page_last               2868
_journal_volume                  181
_journal_year                    2008
_chemical_formula_sum            'C5 Al4 Zr2'
_chemical_name_systematic        'Zr2 Al4 C5'
_space_group_IT_number           160
_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_formula_units_Z            3
_cell_length_a                   3.32169
_cell_length_b                   3.32169
_cell_length_c                   40.9479
_cell_volume                     391.274
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Sugiura_JSSCBI_2008_1619.cif
_cod_data_source_block           C5Al4Zr2
_cod_original_cell_volume        391.2735
_cod_database_code               1528898
Synthesis, crystal structures and Si solubilities of new layered carbides Zr2 Al4 C5 and Zr3 Al4 C6
Sugiura, K.; Iwata, T.; Yoshida, H.; Hashimoto, S.; Fukuda, K.; Journal of Solid State Chemistry 181 (2008) 2864–2868; doi:

data_1528899
_publ_section_title
;
 Synthesis, crystal structures and Si solubilities of new layered carbides
 Zr2 Al4 C5 and Zr3 Al4 C6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2864
_journal_page_last               2868
_journal_volume                  181
_journal_year                    2008
_chemical_formula_sum            'C6 Al4 Zr3'
_chemical_name_systematic        'Zr3 Al4 C6'
_space_group_IT_number           160
_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_formula_units_Z            3
_cell_length_a                   3.31807
_cell_length_b                   3.31807
_cell_length_c                   48.9771
_cell_volume                     466.976
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Sugiura_JSSCBI_2008_1620.cif
_cod_data_source_block           C6Al4Zr3
_cod_original_cell_volume        466.9762
_cod_database_code               1528899
Crystal growth and defect crystal structure of Cd F2 and nonstoichiometric phases Cd(1-x) R(x) F(2+x) (R= rare earth element or In). 5. Crystal structure of as-grown Cd(0.9) R(0.1) F(2.1) (R= La - Nd) single crystals: nanoclusters of structural defects
Sul'yanova, E.A.; Molchanov, V.N.; Sobolev, B.P.; Kristallografiya 53 (2008) 605–611; doi:

data_1528900
_publ_section_title
;
 Crystal growth and defect crystal structure of Cd F2 and
 nonstoichiometric phases Cd(1-x) R(x) F(2+x) (R= rare earth element or
 In). 5. Crystal structure of as-grown Cd(0.9) R(0.1) F(2.1) (R= La - Nd)
 single crystals: nanoclusters of structural defects
;
_journal_name_full               Kristallografiya
_journal_page_first              605
_journal_page_last               611
_journal_volume                  53
_journal_year                    2008
_chemical_formula_sum            'Cd0.9 F2.1 La0.1'
_chemical_name_systematic        '(Cd0.9 La0.1) F2.1'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.454
_cell_length_b                   5.454
_cell_length_c                   5.454
_cell_volume                     162.235
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Sulyanova_KRISAJ_2008_1572.cif
_cod_data_source_block           Cd0.9F2.1La0.1
_cod_original_cell_volume        162.2353
_cod_database_code               1528900
Crystal growth and defect crystal structure of Cd F2 and nonstoichiometric phases Cd(1-x) R(x) F(2+x) (R= rare earth element or In). 5. Crystal structure of as-grown Cd(0.9) R(0.1) F(2.1) (R= La - Nd) single crystals: nanoclusters of structural defects
Sul'yanova, E.A.; Molchanov, V.N.; Sobolev, B.P.; Kristallografiya 53 (2008) 605–611; doi:

data_1528901
_publ_section_title
;
 Crystal growth and defect crystal structure of Cd F2 and
 nonstoichiometric phases Cd(1-x) R(x) F(2+x) (R= rare earth element or
 In). 5. Crystal structure of as-grown Cd(0.9) R(0.1) F(2.1) (R= La - Nd)
 single crystals: nanoclusters of structural defects
;
_journal_name_full               Kristallografiya
_journal_page_first              605
_journal_page_last               611
_journal_volume                  53
_journal_year                    2008
_chemical_formula_sum            'Cd0.9 Ce0.1 F2.1'
_chemical_name_systematic        '(Cd0.9 Ce0.1) F2.1'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.457
_cell_length_b                   5.457
_cell_length_c                   5.457
_cell_volume                     162.503
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Sulyanova_KRISAJ_2008_1573.cif
_cod_data_source_block           Cd0.9Ce0.1F2.1
_cod_original_cell_volume        162.5032
_cod_database_code               1528901
Crystal growth and defect crystal structure of Cd F2 and nonstoichiometric phases Cd(1-x) R(x) F(2+x) (R = rare earth element or In). 5. Crystal structure of as-grown Cd(0.9) R(0.1) F(2.1) (R = La - Nd) single crystals: nanoclusters of structural defects
Sul'yanova, E.A.; Molchanov, V.N.; Sobolev, B.P.; Kristallografiya 53 (2008) 605–611; doi:

data_1528902
_publ_section_title
;
 Crystal growth and defect crystal structure of Cd F2 and
 nonstoichiometric phases Cd(1-x) R(x) F(2+x) (R = rare earth element or
 In). 5. Crystal structure of as-grown Cd(0.9) R(0.1) F(2.1) (R = La - Nd)
 single crystals: nanoclusters of structural defects
;
_journal_name_full               Kristallografiya
_journal_page_first              605
_journal_page_last               611
_journal_volume                  53
_journal_year                    2008
_chemical_formula_sum            'Cd0.9 F2.1 Pr0.1'
_chemical_name_systematic        'Cd0.9 Pr0.1 F2.1'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.449
_cell_length_b                   5.449
_cell_length_c                   5.449
_cell_volume                     161.790
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Sulyanova_KRISAJ_2008_1574.cif
_cod_data_source_block           Cd0.9F2.1Pr0.1
_cod_original_cell_volume        161.7895
_cod_database_code               1528902
Crystal growth and defect crystal structure of Cd F2 and nonstoichiometric phases Cd(1-x) R(x) F(2+x) (R = rare earth element or In). 5. Crystal structure of as-grown Cd(0.9) R(0.1) F(2.1) (R = La - Nd) single crystals: nanoclusters of structural defects
Sul'yanova, E.A.; Molchanov, V.N.; Sobolev, B.P.; Kristallografiya 53 (2008) 605–611; doi:

data_1528903
_publ_section_title
;
 Crystal growth and defect crystal structure of Cd F2 and
 nonstoichiometric phases Cd(1-x) R(x) F(2+x) (R = rare earth element or
 In). 5. Crystal structure of as-grown Cd(0.9) R(0.1) F(2.1) (R = La - Nd)
 single crystals: nanoclusters of structural defects
;
_journal_name_full               Kristallografiya
_journal_page_first              605
_journal_page_last               611
_journal_volume                  53
_journal_year                    2008
_chemical_formula_sum            'Cd0.9 F2.1 Nd0.1'
_chemical_name_systematic        'Cd0.9 Nd0.1 F2.1'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.448
_cell_length_b                   5.448
_cell_length_c                   5.448
_cell_volume                     161.700
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Sulyanova_KRISAJ_2008_1575.cif
_cod_data_source_block           Cd0.9F2.1Nd0.1
_cod_original_cell_volume        161.7005
_cod_database_code               1528903
Nanostructured crystals of the fluorite phases Sr(1-x) R(x) F(2+x) (R = rare-earth elements) and their ordering: II. Crystal structure of the ordered Sr4 Lu3 F17 phase
Sul'yanova, E.A.; Molchanov, V.N.; Sobolev, B.P.; Sul'yanov, S.N.; Verin, I.A.; Kristallografiya 54 (2009) 554–562; doi:

data_1528904
_publ_section_title
;
 Nanostructured crystals of the fluorite phases Sr(1-x) R(x) F(2+x) (R =
 rare-earth elements) and their ordering: II. Crystal structure of the
 ordered Sr4 Lu3 F17 phase
;
_journal_name_full               Kristallografiya
_journal_page_first              554
_journal_page_last               562
_journal_volume                  54
_journal_year                    2009
_chemical_formula_sum            'F17 Lu3 Sr4'
_chemical_name_systematic        'Sr4 Lu3 F17'
_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            6
_cell_length_a                   10.615
_cell_length_b                   10.615
_cell_length_c                   19.547
_cell_volume                     1907.439
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Sulyanova_KRISAJ_2009_1738.cif
_cod_data_source_block           F17Lu3Sr4
_cod_database_code               1528904
The crystal structure of dicobalt octacarbonyl
Sumner, G.G.; Klug, H.P.; Acta Crystallographica (1,1948-23,1967) 17 (1964) 732–742; doi:

data_2310683
_publ_section_title
;
 The crystal structure of dicobalt octacarbonyl
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              732
_journal_page_last               742
_journal_volume                  17
_journal_year                    1964
_chemical_formula_sum            'C8 Co2 O8'
_chemical_name_systematic        'Co2 (C O)8'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.01
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.62
_cell_length_b                   15.59
_cell_length_c                   11.31
_cell_volume                     1167.258
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Sumner_ACCRA9_1964_149.cif
_cod_data_source_block           C8Co2O8
_cod_database_code               2310683
The structure, phase transition and molecular dynamics of [C (N H2)3]3 [Sb2 Br9]
Szklarz, P.; Zaleski, J.; Falinska, K.; Jakubas, R.; Medycki, W.; Bator, G.; Journal of Physics: Condensed Matter 17 (2005) 2509–2528; doi:

data_1528905
_publ_section_title
;
 The structure, phase transition and molecular dynamics of [C (N H2)3]3
 [Sb2 Br9]
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              2509
_journal_page_last               2528
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'C3 H18 Cl9 N9 Sb2'
_chemical_name_systematic        '(C (N H2)3)3 (Sb2 Cl9)'
_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                 96.64
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.161
_cell_length_b                   8.756
_cell_length_c                   17.428
_cell_volume                     2298.043
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Szklarz_JCOMEL_2005_971.cif
_cod_data_source_block           C3H18Cl9N9Sb2
_cod_database_code               1528905
The structure, phase transition and molecular dynamics of [C (N H2)3]3 [Sb2 Br9]
Szklarz, P.; Jakubas, R.; Zaleski, J.; Bator, G.; Falinska, K.; Medycki, W.; Journal of Physics: Condensed Matter 17 (2005) 2509–2528; doi:

data_1528906
_publ_section_title
;
 The structure, phase transition and molecular dynamics of [C (N H2)3]3
 [Sb2 Br9]
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              2509
_journal_page_last               2528
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'C3 H18 Br9 N9 Sb2'
_chemical_name_systematic        '(C (N H2)3)3 (Sb2 Br9)'
_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                 96.68
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.725
_cell_length_b                   9.04
_cell_length_c                   18.681
_cell_volume                     2637.551
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Szklarz_JCOMEL_2005_973.cif
_cod_data_source_block           C3H18Br9N9Sb2
_cod_database_code               1528906
Hydrogen bond studies. XCIV. Diaquaoxonium ion in nitric acid trihydrate
Taesler, I.; Delaplane, R.G.; Olovsson, I.; Acta Crystallographica B (24,1968-38,1982) 31 (1975) 1489–1492; doi:

data_2106598
_publ_section_title
;
 Hydrogen bond studies. XCIV. Diaquaoxonium ion in nitric acid trihydrate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1489
_journal_page_last               1492
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'H7 N O6'
_chemical_name_systematic        'H N O3 (H2 O)3'
_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                   9.4845
_cell_length_b                   14.6836
_cell_length_c                   3.4355
_cell_volume                     478.450
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Taesler_ACBCAR_1975_2000.cif
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