LMucko/crystallography-open-database huggingface dataset:
Potassium and Well-Defined Neutral and Cationic Calcium Fluoroalkoxide Complexes: Structural Features and Reactivity
Roşca, Sorin-Claudiu; Roisnel, Thierry; Dorcet, Vincent; Carpentier, Jean-François; Sarazin, Yann; Organometallics 33 (2014) 5630–; doi:10.1021/om500343w

data_4083355
_publ_section_title
;
 Potassium and Well-Defined Neutral and Cationic Calcium Fluoroalkoxide
 Complexes: Structural Features and Reactivity
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5630
_journal_paper_doi               10.1021/om500343w
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_sum            'C24 H52 Ca2 F12 N4 O4 Si4'
_chemical_formula_weight         881.220
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             14-02-28
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             14-02-28
_cell_angle_alpha                79.221(2)
_cell_angle_beta                 89.078(2)
_cell_angle_gamma                67.030(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1166(4)
_cell_length_b                   10.2197(4)
_cell_length_c                   12.6564(6)
_cell_volume                     1064.42(8)
_refine_ls_R_factor_all          0.038
_cod_data_source_file            om500343w_si_003.cif
_cod_data_source_block           {RO3}CaN{SiMe2H}2
_cod_original_cell_volume        1064.4(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4083355
Blue to true-blue phosphorescent Ir(III) complexes bearing a nonconjugated ancillary phosphine chelate: strategic synthesis, photophysics, and device integration.
Chiu, Yuan-Chieh; Chi, Yun; Hung, Jui-Yi; Cheng, Yi-Ming; Yu, Ya-Chien; Chung, Ming-Wen; Lee, Gene-Hsiang; Chou, Pi-Tai; Chen, Chung-Chia; Wu, Chung-Chih; Hsieh, Hsi-Ying; ACS applied materials & interfaces 1 (2009) 433–442; doi:10.1021/am800122n

data_4511018
_publ_section_title
;
 Blue to true-blue phosphorescent Ir(III) complexes bearing a
 nonconjugated ancillary phosphine chelate: strategic synthesis,
 photophysics, and device integration.
;
_journal_issue                   2
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              433
_journal_page_last               442
_journal_paper_doi               10.1021/am800122n
_journal_volume                  1
_journal_year                    2009
_chemical_formula_sum            'C39 H25 F7 Ir N4 P'
_chemical_formula_weight         905.800
_symmetry_Int_Tables_number      144
_symmetry_space_group_name_Hall  P_31
_symmetry_space_group_name_H-M   'P 31'
_audit_creation_date             08-10-14
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             08-10-14
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   13.6175(6)
_cell_length_b                   13.6175(6)
_cell_length_c                   15.2157(7)
_cell_volume                     2443.53(19)
_refine_ls_R_factor_all          0.034
_cod_data_source_file            am800122n_si_001.cif
_cod_data_source_block           1a
_cod_original_cell_volume        2443.5(2)
_cod_database_code               4511018
Blue to true-blue phosphorescent Ir(III) complexes bearing a nonconjugated ancillary phosphine chelate: strategic synthesis, photophysics, and device integration.
Chiu, Yuan-Chieh; Chi, Yun; Hung, Jui-Yi; Cheng, Yi-Ming; Yu, Ya-Chien; Chung, Ming-Wen; Lee, Gene-Hsiang; Chou, Pi-Tai; Chen, Chung-Chia; Wu, Chung-Chih; Hsieh, Hsi-Ying; ACS applied materials & interfaces 1 (2009) 433–442; doi:10.1021/am800122n

data_4511019
_publ_section_title
;
 Blue to true-blue phosphorescent Ir(III) complexes bearing a
 nonconjugated ancillary phosphine chelate: strategic synthesis,
 photophysics, and device integration.
;
_journal_issue                   2
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              433
_journal_page_last               442
_journal_paper_doi               10.1021/am800122n
_journal_volume                  1
_journal_year                    2009
_chemical_formula_sum            'C36.5 H26 Cl3 F9 Ir N8 P'
_chemical_formula_weight         1077.170
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             08-10-14
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             08-10-14
_cell_angle_alpha                90.000
_cell_angle_beta                 102.658(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.2981(5)
_cell_length_b                   19.0081(9)
_cell_length_c                   17.3305(8)
_cell_volume                     3952.8(3)
_refine_ls_R_factor_all          0.048
_cod_data_source_file            am800122n_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;
_cod_original_formula_sum        'C36.50 H26 Cl3 F9 Ir N8 P'
_cod_database_code               4511019
Lattice vibrations and order-disorder transition in the oxide anion conductor BICOVOX.15: a neutron thermodiffractometry study
Muller, C.; Anne, M.; Bacmann, M.; Solid State Ionics 111 (1998) 27–36; doi:10.1016/S0167-2738(98)00168-4

data_1516346
_publ_section_title
;
 Lattice vibrations and order-disorder transition in the oxide anion
 conductor BICOVOX.15: a neutron thermodiffractometry study
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              27
_journal_page_last               36
_journal_paper_doi               10.1016/S0167-2738(98)00168-4
_journal_volume                  111
_journal_year                    1998
_chemical_formula_structural     Bi4(V0.85Co0.15)2O11
_chemical_formula_sum            'Bi4 Co0.3 O11 V1.7'
_chemical_name_systematic        'Bismuth Cobalt Vanadium Oxide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.92
_cell_length_b                   3.92
_cell_length_c                   15.50
_cell_volume                     238.179
_cod_data_source_file            BICoVOX_15_I4_mmm_DC249.cif
_cod_data_source_block           chateigner
_cod_depositor_comments          'third author name corrected'
_cod_original_formula_sum        'Bi4 V1.7 Co0.3 O11'
_cod_database_code               1516346
Temperature- and pressure-induced proton transfer in the 1:1 adduct formed between squaric acid and 4,4'-bipyridine.
Martins, David M. S.; Middlemiss, Derek S.; Pulham, Colin R.; Wilson, Chick C.; Weller, Mark T.; Henry, Paul F.; Shankland, Norman; Shankland, Kenneth; Marshall, William G.; Ibberson, Richard M.; Knight, Kevin; Moggach, Stephen; Brunelli, Michela; Morrison, Carole A.; Journal of the American Chemical Society 131 (2009) 3884–3893; doi:10.1021/ja8082973

data_4121910
_publ_section_title
;
 Temperature- and pressure-induced proton transfer in the 1:1 adduct
 formed between squaric acid and 4,4'-bipyridine.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3884
_journal_page_last               3893
_journal_paper_doi               10.1021/ja8082973
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C56 H40 N8 O16'
_chemical_formula_weight         1080.976
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             08-07-29
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             08-07-29
_cell_angle_alpha                90.000
_cell_angle_beta                 109.488(14)
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   12.4300(27)
_cell_length_b                   11.2743(12)
_cell_length_c                   9.0678(22)
_cell_volume                     1198.0(4)
_cod_data_source_file            SQBIPY_200C_Newest_alt.cif
_cod_data_source_block           SQBIPY_200C_NEW
_cod_original_sg_symbol_Hall     -C_2yc
_cod_original_formula_sum        'C56 O16 N8 H40'
_cod_database_code               4121910
Strategies for full structure solution of intermetallic compounds using precession electron diffraction zonal data
Samuha, Shmuel; Krimer, Yaakov; Meshi, Louisa; Journal of Applied Crystallography 47 (2014) 1032–1041; doi:10.1107/S1600576714009200

data_2300462
_publ_section_title
;
 Strategies for full structure solution of intermetallic compounds using
 precession electron diffraction zonal data
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1032
_journal_page_last               1041
_journal_paper_doi               10.1107/S1600576714009200
_journal_volume                  47
_journal_year                    2014
_chemical_formula_sum            'Ag5 Mg33'
_chemical_formula_weight         1341.4
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.87
_cell_length_b                   16.48
_cell_length_c                   19.48
_cell_measurement_temperature    293
_cell_volume                     2847.540
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.19
_diffrn_measured_fraction_theta_max 0.05
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1667
_diffrn_reflns_av_unetI/netI     0.0007
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1226
_diffrn_reflns_theta_full        0.6
_diffrn_reflns_theta_max         1.84
_diffrn_reflns_theta_min         0.09
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    3.128
_exptl_crystal_F_000             2524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.00
_refine_ls_goodness_of_fit_ref   44.99
_refine_ls_number_constraints    78
_refine_ls_number_parameters     6
_refine_ls_number_reflns         193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2932
_refine_ls_R_factor_gt           0.2932
_refine_ls_shift/su_max          0.0258
_refine_ls_shift/su_mean         0.0053
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.4447
_refine_ls_wR_factor_ref         0.4447
_reflns_number_gt                193
_reflns_number_total             193
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            ks5413sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2847.54
_cod_original_sg_symbol_H-M      'P 2/b 21/c 21/m'
_cod_database_code               2300462
_cod_database_fobs_code          2300462
Preparation and fluorescence properties of color tunable phosphors Ca3Y2(Si3O9)2:Dy(3+).
Yang, Zhiping; Dong, Hongyan; Liang, Xiaoshuang; Hou, Chuncai; Liu, Lipeng; Lu, Fachun; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11474–11477; doi:10.1039/c4dt00794h

data_7031109
_publ_section_title
;
 Preparation and fluorescence properties of color tunable phosphors
 Ca3Y2(Si3O9)2:Dy(3+).
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11474
_journal_page_last               11477
_journal_paper_doi               10.1039/c4dt00794h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_structural     'Ca3 Y2 (Si3 O9)2'
_chemical_formula_sum            'Ca3 O18 Si6 Y2'
_chemical_name_systematic
;
Tricalcium Diyttrium Bis(catena-trisilicate)
;
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             1999/01/19
_audit_update_record             2008/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.256(14)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.320(3)
_cell_length_b                   7.729(2)
_cell_length_c                   14.785(2)
_cell_volume                     1522.1(6)
_refine_ls_R_factor_all          .0327
_cod_data_source_file            c4dt00794h1.cif
_cod_data_source_block           59293-ICSD
_cod_depositor_comments          'Adding full bibliography for 7031109.cif.'
_cod_original_cell_volume        1522.1
_cod_database_code               7031109
Prussian Blue: Artists' Pigment and Chemists' Sponge
Ware, Mike; Journal of Chemical Education 85 (2008) 612–; doi:10.1021/ed085p612

data_1516491
_publ_section_title
;
 Prussian Blue: Artists' Pigment and Chemists' Sponge
;
_journal_issue                   5
_journal_name_full               'Journal of Chemical Education'
_journal_page_first              612
_journal_paper_doi               10.1021/ed085p612
_journal_volume                  85
_journal_year                    2008
_chemical_formula_moiety         'C6 Cd N6 Pt, 2(O H2)'
_chemical_formula_sum            'C6 H4 Cd N6 O2 Pt'
_chemical_formula_weight         499.64
_chemical_name_common            'cadmium hexacyanoplatinate dihydrate'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.166(4)
_cell_length_b                   10.166(4)
_cell_length_c                   10.166(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1050.6(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.527
_cod_data_source_file            prussian_k.cif
_cod_data_source_block           4100928
_cod_original_cell_volume        1313.51(2)
_cod_database_code               1516491
Prussian Blue: Artists' Pigment and Chemists' Sponge
Ware, Mike; Journal of Chemical Education 85 (2008) 612–; doi:10.1021/ed085p612

data_1516492
_publ_section_title
;
 Prussian Blue: Artists' Pigment and Chemists' Sponge
;
_journal_issue                   5
_journal_name_full               'Journal of Chemical Education'
_journal_page_first              612
_journal_paper_doi               10.1021/ed085p612
_journal_volume                  85
_journal_year                    2008
_chemical_formula_moiety         'C6 Cd N6 Pt'
_chemical_formula_sum            'C6 Cd N6 Pt'
_chemical_formula_weight         463.61
_chemical_name_common            'cadmium hexacyanoplatinate'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.166(4)
_cell_length_b                   10.166(4)
_cell_length_c                   10.166(4)
_cell_measurement_temperature    25(2)
_cell_volume                     1050.6(7)
_diffrn_ambient_temperature      25(2)
_exptl_crystal_density_diffrn    2.348
_cod_data_source_file            prussian_pure.cif
_cod_data_source_block           4100921
_cod_original_cell_volume        1311.42(8)
_cod_database_code               1516492
Phosphorescence quantum yield enhanced by intermolecular hydrogen bonds in Cu4I4 clusters in the solid state.
Mazzeo, Paolo P.; Maini, Lucia; Petrolati, Alex; Fattori, Valeria; Shankland, Kenneth; Braga, Dario; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9448–9455; doi:10.1039/c4dt00218k

data_7031189
_publ_section_title
;
 Phosphorescence quantum yield enhanced by intermolecular hydrogen bonds
 in Cu4I4 clusters in the solid state.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9448
_journal_page_last               9455
_journal_paper_doi               10.1039/c4dt00218k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H52 Cu4 I4 N4 O4'
_chemical_formula_sum            'C28 H52 Cu4 I4 N4 O4'
_chemical_formula_weight         1270.50
_chemical_name_mineral           ?5a?
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9029(2)
_cell_length_b                   19.9029(2)
_cell_length_c                   19.9029(2)
_cell_measurement_temperature    293
_cell_volume                     7884.04(14)
_computing_cell_refinement       'Topas (Coelho, 2007)'
_computing_data_collection       Diffract.suite
_computing_structure_refinement  'Topas (Coelho, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker D8 Advance 
;
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_description       'polycristalline powder'
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        3
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        0.021
_pd_proc_ls_prof_wR_expected     0.015
_pd_proc_ls_prof_wR_factor       0.027
_pd_spec_mounting
;
0.5 mm borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.86
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     31
_refine_ls_R_I_factor            2.7650555
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            c4dt00218k2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7031187--7031190.cif.'
_cod_original_cell_volume        7884.0(3)
_cod_original_sg_symbol_H-M      P-43n
_cod_database_code               7031189
Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering.
Clemens, Oliver; Gröting, Melanie; Witte, Ralf; Perez-Mato, J Manuel; Loho, Christoph; Berry, Frank J.; Kruk, Robert; Knight, Kevin S.; Wright, Adrian J.; Hahn, Horst; Slater, Peter R.; Inorganic chemistry 53 (2014) 5911–5921; doi:10.1021/ic402988y

data_4338746
_publ_section_title
;
 Crystallographic and Magnetic Structure of the Perovskite-Type Compound
 BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering.
;
_publ_section_keywords
;
Neutron Powder Diffraction; X-ray Powder Diffraction; BaFeO2.5;
Ba2Fe2O5; Magnetic Structure Determination; Moessbauer spectroscopy;
DFT calculations
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5911
_journal_page_last               5921
_journal_paper_doi               10.1021/ic402988y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_iupac          'Ba Fe O2.5'
_chemical_formula_sum            'Ba Fe O2.5'
_chemical_formula_weight         233.17
_chemical_name_mineral           'barium ferrite'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2014-03-01 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 98.8130(8)
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   6.97527(14)
_cell_length_b                   11.7281(2)
_cell_length_c                   23.4507(4)
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.5
_cell_measurement_theta_min      2.5
_cell_volume                     1895.77(6)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54176
_cod_data_source_file            ic402988y_si_003.cif
_cod_data_source_block           BaFeO2.5
_cod_depositor_comments          'Adding full bibliography for 4338746.cif.'
_cod_original_sg_symbol_H-M      P121/c1
_cod_original_formula_sum        'Ba1 Fe1 O2.5'
_cod_database_code               4338746
Solid-State (29)Si NMR and Neutron-Diffraction Studies of Sr0.7K0.3SiO2.85 Oxide Ion Conductors.
Xu, Jungu; Wang, Xiaoming; Fu, Hui; Brown, Craig M.; Jing, Xiping; Liao, Fuhui; Lu, Fengqi; Li, Xiaohui; Kuang, Xiaojun; Wu, Mingmei; Inorganic chemistry 53 (2014) 6962–6968; doi:10.1021/ic500891j

data_4338752
_publ_section_title
;
 Solid-State (29)Si NMR and Neutron-Diffraction Studies of
 Sr0.7K0.3SiO2.85 Oxide Ion Conductors.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6962
_journal_page_last               6968
_journal_paper_doi               10.1021/ic500891j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'K0.78 O8.61 Si3 Sr2.22'
_chemical_formula_weight         447.08
_chemical_name_mineral           Sr0.7K0.3SiO2.85
_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                 111.5979(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3407(3)
_cell_length_b                   7.14979(17)
_cell_length_c                   10.8908(3)
_cell_measurement_temperature    293(2)
_cell_volume                     893.47(4)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_radiation_wavelength     1.5403
_cod_data_source_file            ic500891j_si_001.cif
_cod_data_source_block           Sr0.7K0.3SiO2.85
_cod_depositor_comments          'Adding full bibliography for 4338752.cif.'
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               4338752