LMucko/crystallography-open-database huggingface dataset:
X-ray, DTA and Raman studies of monoclinic tridymite and its higher temperature orthorhombic modification with varying temperature. Note: T = 373 K
Hirose, T.; Kihara, K.; Okuno, M.; Fujinami, S.; Shinoda, K.; Journal of Mineralogical and Petrological Sciences 100 (2005) 55–69; doi:10.2465/jmps.100.55

data_9013492
_publ_section_title
;
 X-ray, DTA and Raman studies of monoclinic tridymite and its higher
 temperature orthorhombic modification with varying temperature.
 Note: T = 373 K
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              55
_journal_page_last               69
_journal_paper_doi               10.2465/jmps.100.55
_journal_volume                  100
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_structural     SiO2
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Tridymite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'A -2ya'
_symmetry_space_group_name_H-M   'A 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.72
_cell_angle_gamma                90
_cell_length_a                   25.919
_cell_length_b                   5.004
_cell_length_c                   18.540
_cell_formula_units_Z            48
_cell_volume                     2128.639
_database_code_amcsd             0013133
_diffrn_ambient_temperature      373
_exptl_crystal_density_diffrn    2.250
_cod_original_formula_sum        'Si O2'
_cod_database_code               9013492
X-ray, DTA and Raman studies of monoclinic tridymite and its higher temperature orthorhombic modification with varying temperature. Note: T = 413 K
Hirose, T.; Kihara, K.; Okuno, M.; Fujinami, S.; Shinoda, K.; Journal of Mineralogical and Petrological Sciences 100 (2005) 55–69; doi:10.2465/jmps.100.55

data_9013493
_publ_section_title
;
 X-ray, DTA and Raman studies of monoclinic tridymite and its higher
 temperature orthorhombic modification with varying temperature.
 Note: T = 413 K
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              55
_journal_page_last               69
_journal_paper_doi               10.2465/jmps.100.55
_journal_volume                  100
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_structural     SiO2
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Tridymite
_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                   26.163
_cell_length_b                   4.987
_cell_length_c                   8.199
_cell_formula_units_Z            24
_cell_volume                     1069.764
_database_code_amcsd             0013134
_diffrn_ambient_temperature      413
_exptl_crystal_density_diffrn    2.238
_cod_original_formula_sum        'Si O2'
_cod_database_code               9013493
Epidote-(Sr), CaSrAl2Fe(Si2O7)(SiO4)(OH), a new mineral from the Ananai mine, Kochi Prefecture, Japan Locality: Ananai mine, Kochi Prefecture, Japan
Minakawa, T.; Fukushima, H.; Nishio-Hamane D; Miura, H.; Journal of Mineralogical and Petrological Sciences 103 (2008) 400–406; doi:10.2465/jmps.071220

data_9013494
_publ_section_title
;Epidote-(Sr), CaSrAl2Fe(Si2O7)(SiO4)(OH), a new mineral from the Ananai mine,
 Kochi Prefecture, Japan Locality: Ananai mine, Kochi Prefecture, Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              400
_journal_page_last               406
_journal_paper_doi               10.2465/jmps.071220
_journal_volume                  103
_journal_year                    2008
_chemical_compound_source        'Ananai mine, Kochi Prefecture, Japan'
_chemical_formula_sum            'Al1.92 Ca1.1 Fe0.88 H Mn0.2 O13 Si3 Sr0.9'
_chemical_name_mineral           Epidote-(Sr)
_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                 114.46
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.928
_cell_length_b                   5.652
_cell_length_c                   10.244
_cell_volume                     470.530
_database_code_amcsd             0013136
_exptl_crystal_density_diffrn    3.728
_cod_original_formula_sum        '(Ca1.1 Sr.9) Al1.92 Fe.88 Mn.2 Si3 O13 H'
_cod_database_code               9013494
50-kilobar gasketed diamond anvil cell for single-crystal X-ray diffractometer use with the crystal sxtructure of Sb up to 26 kilobars as a test problem Locality: synthetic Sample: at 2.6 GPa Note: cell parameters from ICSD Note: phase known as Sb(I)
Schiferl, D.; Review of Scientific Instruments 48 (1977) 24–30; doi:10.1063/1.1134861

data_9013495
_publ_section_title
;50-kilobar gasketed diamond anvil cell for single-crystal X-ray
 diffractometer use with the crystal sxtructure of Sb up to 26 kilobars as a
 test problem Locality: synthetic Sample: at 2.6 GPa Note: cell parameters
 from ICSD Note: phase known as Sb(I)
;
_journal_name_full               'Review of Scientific Instruments'
_journal_page_first              24
_journal_page_last               30
_journal_paper_doi               10.1063/1.1134861
_journal_volume                  48
_journal_year                    1977
_chemical_compound_source        Synthetic
_chemical_formula_sum            Sb
_chemical_name_common            Antimony
_chemical_name_mineral           Antimony
_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                   4.307
_cell_length_b                   4.307
_cell_length_c                   11.273
_cell_formula_units_Z            6
_cell_volume                     181.101
_database_code_amcsd             0015365
_exptl_crystal_density_diffrn    6.698
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9013495
Copper-gold alloy, Cu3Au
Megaw, H. D.; Crystal Structures 1973 (1973) 89–90; doi:

data_9013496
_publ_section_title
;
 Copper-gold alloy, Cu3Au
;
_journal_name_full               'Crystal Structures'
_journal_page_first              89
_journal_page_last               90
_journal_volume                  1973
_journal_year                    1973
_chemical_formula_structural     AuCu3
_chemical_formula_sum            'Au Cu3'
_chemical_name_mineral           Auricupride
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.74
_cell_length_b                   3.74
_cell_length_c                   3.74
_cell_formula_units_Z            1
_cell_volume                     52.314
_database_code_amcsd             0011894
_exptl_crystal_density_diffrn    12.303
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_database_code               9013496
The Fe S - Zn S system. A geological thermometer
Kullerud, G.; Norsk Geologisk Tidsskrift 32 (1953) 61–147; doi:

data_9013497
_publ_section_title
;
 The Fe S - Zn S system. A geological thermometer
;
_journal_name_full               'Norsk Geologisk Tidsskrift'
_journal_page_first              61
_journal_page_last               147
_journal_volume                  32
_journal_year                    1953
_chemical_formula_sum            'Fe0.434 S Zn0.566'
_chemical_name_mineral           Wurtzite-2H
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.8353
_cell_length_b                   3.8353
_cell_length_c                   6.3008
_cell_formula_units_Z            2
_cell_volume                     80.265
_database_code_amcsd             0014934
_exptl_crystal_density_diffrn    3.861
_cod_original_formula_sum        '(Zn.566 Fe.434) S'
_cod_database_code               9013497
The Fe S - Zn S system. A geological thermometer
Kullerud, G.; Norsk Geologisk Tidsskrift 32 (1953) 61–147; doi:

data_9013498
_publ_section_title
;
 The Fe S - Zn S system. A geological thermometer
;
_journal_name_full               'Norsk Geologisk Tidsskrift'
_journal_page_first              61
_journal_page_last               147
_journal_volume                  32
_journal_year                    1953
_chemical_formula_sum            'Fe0.442 S Zn0.558'
_chemical_name_mineral           Wurtzite-2H
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.8357
_cell_length_b                   3.8357
_cell_length_c                   6.3002
_cell_formula_units_Z            2
_cell_volume                     80.274
_database_code_amcsd             0014935
_exptl_crystal_density_diffrn    3.857
_cod_original_formula_sum        '(Zn.558 Fe.442) S'
_cod_database_code               9013498
Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia
Balic-Zunic T; Karanovic, L.; Poleti, D.; Acta Chimica Slovenica 55 (2008) 801–809; doi:

data_9013499
_publ_section_title
;
 Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia
;
_journal_name_full               'Acta Chimica Slovenica'
_journal_page_first              801
_journal_page_last               809
_journal_volume                  55
_journal_year                    2008
_chemical_compound_source        'Allchar, FYR Macedonia'
_chemical_formula_sum            'Fe2 S3 Tl'
_chemical_name_mineral           Picotpaulite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.083
_cell_length_b                   10.754
_cell_length_c                   5.412
_cell_formula_units_Z            4
_cell_volume                     528.636
_database_code_amcsd             0011971
_exptl_crystal_density_diffrn    5.180
_cod_original_formula_sum        'Tl Fe2 S3'
_cod_database_code               9013499
Structure of calcium scandium aluminum silicate (CaScAlSiO6)-pyroxene,
Ohashi, H.; Ii, N.; Journal of the Japanese Association of Mineralogists, Petrologists and Economic Geologists 73 (1978) 267–273; doi:10.2465/ganko1941.73.267

data_9013500
_publ_section_title
;
 Structure of calcium scandium aluminum silicate (CaScAlSiO6)-pyroxene,
;
_journal_name_full
;Journal of the Japanese Association of Mineralogists, Petrologists and
 Economic Geologists
;
_journal_page_first              267
_journal_page_last               273
_journal_paper_doi               10.2465/ganko1941.73.267
_journal_volume                  73
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al Ca O6 Sc Si'
_chemical_name_mineral           Davisite
_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                 105.86
_cell_angle_gamma                90
_cell_length_a                   9.884
_cell_length_b                   8.988
_cell_length_c                   5.446
_cell_formula_units_Z            4
_cell_volume                     465.391
_database_code_amcsd             0014124
_exptl_crystal_density_diffrn    3.370
_cod_original_formula_sum        'Sc Ca (Al Si) O6'
_cod_database_code               9013500
Self-assembly supramolecular architectures of chromium(III) complexes using croconate as building block
Salidu, Marco; Artizzu, Flavia; Deplano, Paola; Mercuri, Maria Laura; Pilia, Luca; Serpe, Angela; Marchiò, Luciano; Concas, Giorgio; Congiu, Francesco; Dalton Transactions  (2009) 557–563; doi:10.1039/b810216n

data_7000304
_publ_section_title
;
 Self-assembly supramolecular architectures of chromium(III) complexes
 using croconate as building block
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              557
_journal_page_last               563
_journal_paper_doi               10.1039/b810216n
_journal_year                    2009
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.77(5)
_cell_angle_gamma                90.00
_cell_length_a                   15.216(9)
_cell_length_b                   14.895(8)
_cell_length_c                   18.503(9)
_cell_volume                     4164(4)
_cod_data_source_file            B810216N.txt
_cod_data_source_block           crc5o5
_cod_original_cell_volume        4164.32
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7000304
Experimental charge density in an oxidized trinuclear iron complex using 15 K synchrotron and 100 K conventional single-crystal X-ray diffraction
Overgaard, Jacob; Larsen, Finn K.; Timco, Grigore A.; Iversen, Bo B.; Dalton Transactions  (2009) 664–; doi:10.1039/b811576a

data_7000365
_publ_section_title
;
 Experimental charge density in an oxidized trinuclear iron complex
 using 15 K synchrotron and 100 K conventional single-crystal X-ray
 diffraction
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              664
_journal_paper_doi               10.1039/b811576a
_journal_year                    2009
_chemical_formula_moiety         'C21 H27 Fe3 N2 O20'
_chemical_formula_sum            'C21 H27 Fe3 N2 O20'
_chemical_formula_weight         795
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_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                 92.475(2)
_cell_angle_gamma                90
_cell_length_a                   6.7693(4)
_cell_length_b                   20.1415(11)
_cell_length_c                   11.0653(6)
_cell_volume                     1507.28(15)
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_exptl_absorpt_correction_type   none
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.4871
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         12943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0146
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0257
_cod_data_source_file            b811576a.txt
_cod_data_source_block           conventional
_cod_original_cell_volume        1507.3
_cod_database_code               7000365
Experimental charge density in an oxidized trinuclear iron complex using 15 K synchrotron and 100 K conventional single-crystal X-ray diffraction
Overgaard, Jacob; Larsen, Finn K.; Timco, Grigore A.; Iversen, Bo B.; Dalton Transactions  (2009) 664–; doi:10.1039/b811576a

data_7000366
_publ_section_title
;
 Experimental charge density in an oxidized trinuclear iron complex
 using 15 K synchrotron and 100 K conventional single-crystal X-ray
 diffraction
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              664
_journal_paper_doi               10.1039/b811576a
_journal_year                    2009
_chemical_formula_moiety         'C21 H27 Fe3 N2 O20'
_chemical_formula_sum            'C21 H27 Fe3 N2 O20'
_chemical_formula_weight         795
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_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                 92.2830(6)
_cell_angle_gamma                90
_cell_length_a                   6.7535(2)
_cell_length_b                   20.1326(5)
_cell_length_c                   11.0618(3)
_cell_volume                     1502.83(7)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.529
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         20046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.045
_cod_data_source_file            b811576a.txt
_cod_data_source_block           synchrotron
_cod_original_cell_volume        1502.8(1)
_cod_database_code               7000366
Enantiomer Associations in the Crystal Structures of Racemic and (2S,3R)-(-)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5- benzothiazepin-4(5H)-one
Marthi, Karalin; Larsen, Sine; Acs, Maria; Jaszay, Zsuzsa; Fogassy, Elemer; Acta Chemica Scandinavica 50 (1996) 906–913; doi:10.3891/acta.chem.scand.50-0906

data_1557592
_publ_section_title
;
 Enantiomer Associations in the Crystal Structures of Racemic and
 (2S,3R)-(-)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-
 benzothiazepin-4(5H)-one
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              906
_journal_page_last               913
_journal_paper_doi               10.3891/acta.chem.scand.50-0906
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C16 H15 N O3 S'
_chemical_formula_weight         301.35
_chemical_name_common
;
(-)-(2S,3R)
;
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.
_cell_angle_beta                 112.979(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   24.726(3)
_cell_length_b                   5.2426(5)
_cell_length_c                   12.0726(12)
_cell_volume                     1440.8(3)
_diffrn_ambient_temperature      110
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.035
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             632
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2918
_refine_ls_R_factor_gt           0.027
_cod_data_source_file            Acta-Chem-Scand-1996-50-906-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1440.8(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1557592
XRD and IR structural investigations of a particular breathing effect in the MOF-type gallium terephthalate MIL-53(Ga)
Volkringer, Christophe; Loiseau, Thierry; Guillou, Nathalie; Férey, Gérard; Elkaïm, Erik; Vimont, Alexandre; Dalton Transactions  (2009) 2241–2249; doi:10.1039/b817563b

data_7000775
_publ_section_title
;
 XRD and IR structural investigations of a particular breathing effect
 in the MOF-type gallium terephthalate MIL-53(Ga)
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2241
_journal_page_last               2249
_journal_paper_doi               10.1039/b817563b
_journal_year                    2009
_chemical_name_common            'Gallium terephthalate'
_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                 103.87516(93)
_cell_angle_gamma                90
_cell_length_a                   19.83305(23)
_cell_length_b                   6.85560(37)
_cell_length_c                   6.71427(16)
_cell_volume                     886.28(5)
_cod_data_source_file            b817563b.txt
_cod_data_source_block           1
_cod_original_cell_volume        886.284(53)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000775
XRD and IR structural investigations of a particular breathing effect in the MOF-type gallium terephthalate MIL-53(Ga)
Volkringer, Christophe; Loiseau, Thierry; Guillou, Nathalie; Férey, Gérard; Elkaïm, Erik; Vimont, Alexandre; Dalton Transactions  (2009) 2241–2249; doi:10.1039/b817563b

data_7000776
_publ_section_title
;
 XRD and IR structural investigations of a particular breathing effect
 in the MOF-type gallium terephthalate MIL-53(Ga)
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2241
_journal_page_last               2249
_journal_paper_doi               10.1039/b817563b
_journal_year                    2009
_chemical_name_common            'Gallium terephthalate'
_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                 103.79364(83)
_cell_angle_gamma                90
_cell_length_a                   19.70530(22)
_cell_length_b                   15.16417(43)
_cell_length_c                   6.681171(94)
_cell_volume                     1938.86(7)
_cod_data_source_file            b817563b.txt
_cod_data_source_block           2
_cod_original_cell_volume        1938.855(66)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7000776