LMucko/crystallography-open-database huggingface dataset:
Synthesis and Crystal Structure of As-Synthesized and Calcined Pure Silica Zeolite ITQ-12
Xiaobo Yang; Miguel A. Camblor; Yongjae Lee; Haiming Liu; David H. Olson; Journal of the American Chemical Society 126 (2004) 10403–10409; doi:10.1021/ja0481474

data_4112883
_publ_section_title
;
 Synthesis and Crystal Structure of As-Synthesized and Calcined Pure
 Silica Zeolite ITQ-12
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10403
_journal_page_last               10409
_journal_paper_doi               10.1021/ja0481474
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        Synth-as-deiscribed
_chemical_formula_analytical     Si24O48F2C12N4H22
_chemical_formula_moiety         Si24O48F2C12N4H22
_chemical_formula_structural     Si12O24F1C6N2
_chemical_formula_sum            'C6 F N2 O24 Si12'
_chemical_formula_weight         840.09
_chemical_name_common            ITQ-12
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.9353(19)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.44783(29)
_cell_length_b                   14.9854(4)
_cell_length_c                   8.83659(27)
_cell_measurement_temperature    298
_cell_volume                     1330.34(7)
_computing_data_collection       GSAS
_computing_data_reduction        GSAS
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector                 PSD
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  Debey-Scherrer
_diffrn_radiation_monochromator  Ga
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71026
_diffrn_source                   Synchrotron
_diffrn_source_target            Mo
_diffrn_source_type              Synchrotron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details   ' No correction is applied.'
_refine_ls_goodness_of_fit_all   5.88
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_restraints     32
_refine_ls_R_Fsqd_factor         0.07495
_refine_ls_shift/su_max          6.15
_refine_ls_shift/su_mean         0.46
_reflns_d_resolution_high        1.039
_reflns_d_resolution_low         8.497
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_observed          657
_cod_data_source_file            ja0481474si20040616_113747.cif
_cod_data_source_block           XY0309_As-synth-ITQ-12_Cm
_cod_original_cell_volume        1330.33826
_cod_original_formula_sum        'C6.00 F N2.00 O24 Si12'
_cod_database_code               4112883
Synthesis and Crystal Structure of As-Synthesized and Calcined Pure Silica Zeolite ITQ-12
Xiaobo Yang; Miguel A. Camblor; Yongjae Lee; Haiming Liu; David H. Olson; Journal of the American Chemical Society 126 (2004) 10403–10409; doi:10.1021/ja0481474

data_4112887
_publ_section_title
;
 Synthesis and Crystal Structure of As-Synthesized and Calcined Pure
 Silica Zeolite ITQ-12
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10403
_journal_page_last               10409
_journal_paper_doi               10.1021/ja0481474
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C12 F2 I24 N4 O48 S'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.94
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4480
_cell_length_b                   14.9855
_cell_length_c                   8.8367
_cell_volume                     1330.351
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   5.62
_refine_ls_number_parameters     63
_refine_ls_shift/esd_max         6.70
_refine_ls_shift/esd_mean        0.11
_reflns_d_resolution_high        1.039
_reflns_d_resolution_low         8.497
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_observed          657
_cod_data_source_file            ja0481474si20040616_113624.cif
_cod_data_source_block           xy0309-assynthITQ-12-C2/m
_cod_original_cell_volume        1330.37
_cod_original_formula_sum        'C12 N4 O48 F2 SI24'
_cod_database_code               4112887
Extensive Migration of Ni and Mn by Lithiation of Ordered LiMg0.1Ni0.4Mn1.5O4 Spinel
Marnix Wagemaker; Frans G. B. Ooms; Erik M. Kelder; Joop Schoonman; Fokko M. Mulder; Journal of the American Chemical Society 126 (2004) 13526–13533; doi:10.1021/ja048319x

data_4113070
_publ_section_title
;
 Extensive Migration of Ni and Mn by Lithiation of Ordered
 LiMg0.1Ni0.4Mn1.5O4 Spinel
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13526
_journal_page_last               13533
_journal_paper_doi               10.1021/ja048319x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'Li0.25 Mg0.03 Mn0.39 Ni0.09 O'
_chemical_formula_weight         44.75
_space_group_IT_number           212
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4acd 2ab 3'
_symmetry_space_group_name_H-M   'P 43 3 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            32
_cell_length_a                   8.15710(13)
_cell_length_b                   8.1571
_cell_length_c                   8.1571
_cell_volume                     542.759(9)
_pd_block_id                     2004-03-30T21:54|LI1_25|M._Wagemaker|Overall
_pd_phase_name                   P4332-1
_cod_data_source_file            ja048319xsi20040330_083509.cif
_cod_data_source_block           LI1_25_publ
_cod_original_cell_volume        542.75958
_cod_database_code               4113070
Extensive Migration of Ni and Mn by Lithiation of Ordered LiMg0.1Ni0.4Mn1.5O4 Spinel
Marnix Wagemaker; Frans G. B. Ooms; Erik M. Kelder; Joop Schoonman; Fokko M. Mulder; Journal of the American Chemical Society 126 (2004) 13526–13533; doi:10.1021/ja048319x

data_4113071
_publ_section_title
;
 Extensive Migration of Ni and Mn by Lithiation of Ordered
 LiMg0.1Ni0.4Mn1.5O4 Spinel
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13526
_journal_page_last               13533
_journal_paper_doi               10.1021/ja048319x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'Li0.6 Mg0.03 Mn0.44 Ni0.03 O'
_chemical_formula_weight         46.98
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   5.7375(3)
_cell_length_b                   5.7375
_cell_length_c                   8.6575(14)
_cell_volume                     285.00(5)
_pd_block_id                     2004-03-30T21:54|LI2_25|M._Wagemaker|Overall
_pd_phase_name                   I41amd
_cod_data_source_file            ja048319xsi20040330_083526.cif
_cod_data_source_block           LI2_25_publ
_cod_original_cell_volume        284.99545
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Li0.60 Mg0.03 Mn0.44 Ni0.03 O'
_cod_database_code               4113071
Extensive Migration of Ni and Mn by Lithiation of Ordered LiMg0.1Ni0.4Mn1.5O4 Spinel
Marnix Wagemaker; Frans G. B. Ooms; Erik M. Kelder; Joop Schoonman; Fokko M. Mulder; Journal of the American Chemical Society 126 (2004) 13526–13533; doi:10.1021/ja048319x

data_4113072
_publ_section_title
;
 Extensive Migration of Ni and Mn by Lithiation of Ordered
 LiMg0.1Ni0.4Mn1.5O4 Spinel
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13526
_journal_page_last               13533
_journal_paper_doi               10.1021/ja048319x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'Li0.45 Mg0.03 Mn0.34 Ni0.14 O'
_chemical_formula_weight         46.35
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   5.7175(5)
_cell_length_b                   5.7175
_cell_length_c                   8.9936(11)
_cell_volume                     294.00(4)
_pd_block_id                     2004-03-30T21:54|LI2_25|M._Wagemaker|Overall
_pd_phase_name                   I41amd-2
_cod_data_source_file            ja048319xsi20040330_083541.cif
_cod_data_source_block           LI2_25_publ
_cod_original_cell_volume        293.99908
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4113072
The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.; Acta Crystallographica Section B 68 (2012) 356–363; doi:10.1107/S0108768112027462

data_2105200
_publ_section_title
;
 The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
;
_journal_coeditor_code           KD5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768112027462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Al K O2'
_chemical_formula_weight         98.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   5.43867(18)
_cell_length_b                   10.9236(3)
_cell_length_c                   15.4564(4)
_cell_measurement_temperature    300
_cell_volume                     918.26(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'HPRT neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_exptl_crystal_density_diffrn    2.838
_pd_instr_location               ' 'PSI, Switzerland''
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.70000
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        1602
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.6287
_pd_proc_2theta_range_min        4.5287
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.2628
_pd_proc_ls_prof_wR_expected     1.2512
_pd_proc_ls_prof_wR_factor       1.7252
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.9010
_refine_ls_number_parameters     68
_refine_ls_number_reflns         566
_refine_ls_number_restraints     0
_cod_data_source_file            kd5061.cif
_cod_data_source_block           KAlO2_300
_cod_original_sg_symbol_H-M      'P B C A'
_cod_database_code               2105200
The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.; Acta Crystallographica Section B 68 (2012) 356–363; doi:10.1107/S0108768112027462

data_2105201
_publ_section_title
;
 The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
;
_journal_coeditor_code           KD5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768112027462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Al K O2'
_chemical_formula_weight         98.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   5.4457(3)
_cell_length_b                   10.9401(7)
_cell_length_c                   15.4698(9)
_cell_measurement_temperature    400
_cell_volume                     921.64(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      400
_diffrn_measurement_device_type  'HPRT neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_exptl_crystal_density_diffrn    2.827
_pd_instr_location               ' 'PSI, Switzerland''
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        1604
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8305
_pd_proc_2theta_range_min        4.5305
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.4435
_pd_proc_ls_prof_wR_expected     4.8507
_pd_proc_ls_prof_wR_factor       5.7556
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.4079
_refine_ls_number_parameters     70
_refine_ls_number_reflns         569
_refine_ls_number_restraints     0
_cod_data_source_file            kd5061.cif
_cod_data_source_block           KAlO2_400
_cod_original_cell_volume        921.64(10)
_cod_original_sg_symbol_H-M      'P B C A'
_cod_database_code               2105201
The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.; Acta Crystallographica Section B 68 (2012) 356–363; doi:10.1107/S0108768112027462

data_2105202
_publ_section_title
;
 The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
;
_journal_coeditor_code           KD5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768112027462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Al K O2'
_chemical_formula_weight         98.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   5.4560(4)
_cell_length_b                   10.9617(8)
_cell_length_c                   15.4893(12)
_cell_measurement_temperature    500
_cell_volume                     926.37(12)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      500
_diffrn_measurement_device_type  'HPRT neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_exptl_crystal_density_diffrn    2.813
_pd_instr_location               ' 'PSI, Switzerland''
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        1604
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8339
_pd_proc_2theta_range_min        4.5339
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.7007
_pd_proc_ls_prof_wR_expected     4.8631
_pd_proc_ls_prof_wR_factor       6.0561
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.5508
_refine_ls_number_parameters     70
_refine_ls_number_reflns         573
_refine_ls_number_restraints     0
_cod_data_source_file            kd5061.cif
_cod_data_source_block           KAlO2_500
_cod_original_cell_volume        926.38(12)
_cod_original_sg_symbol_H-M      'P B C A'
_cod_database_code               2105202
The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.; Acta Crystallographica Section B 68 (2012) 356–363; doi:10.1107/S0108768112027462

data_2105203
_publ_section_title
;
 The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
;
_journal_coeditor_code           KD5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768112027462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Al K O2'
_chemical_formula_weight         98.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   5.4668(4)
_cell_length_b                   10.9862(9)
_cell_length_c                   15.5103(14)
_cell_measurement_temperature    600
_cell_volume                     931.54(13)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      600
_diffrn_measurement_device_type  'HPRT neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_exptl_crystal_density_diffrn    2.797
_pd_instr_location               ' 'PSI, Switzerland''
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        1604
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8416
_pd_proc_2theta_range_min        4.5416
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.5653
_pd_proc_ls_prof_wR_expected     4.8688
_pd_proc_ls_prof_wR_factor       5.7760
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.4074
_refine_ls_number_parameters     70
_refine_ls_number_reflns         574
_refine_ls_number_restraints     0
_cod_data_source_file            kd5061.cif
_cod_data_source_block           KAlO2_600
_cod_original_cell_volume        931.53(14)
_cod_original_sg_symbol_H-M      'P B C A'
_cod_database_code               2105203
The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.; Acta Crystallographica Section B 68 (2012) 356–363; doi:10.1107/S0108768112027462

data_2105204
_publ_section_title
;
 The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
;
_journal_coeditor_code           KD5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768112027462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Al K O2'
_chemical_formula_weight         98.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   5.4788(5)
_cell_length_b                   11.0123(11)
_cell_length_c                   15.5359(18)
_cell_measurement_temperature    700
_cell_volume                     937.35(17)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      700
_diffrn_measurement_device_type  'HPRT neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_exptl_crystal_density_diffrn    2.780
_pd_instr_location               ' 'PSI, Switzerland''
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        1604
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8471
_pd_proc_2theta_range_min        4.5471
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.7009
_pd_proc_ls_prof_wR_expected     4.8628
_pd_proc_ls_prof_wR_factor       5.9145
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.4794
_refine_ls_number_parameters     70
_refine_ls_number_reflns         577
_refine_ls_number_restraints     0
_cod_data_source_file            kd5061.cif
_cod_data_source_block           KAlO2_700
_cod_original_sg_symbol_H-M      'P B C A'
_cod_database_code               2105204