LMucko/crystallography-open-database huggingface dataset:
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104743
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     SnO2
_chemical_formula_sum            'O2 Sn'
_chemical_formula_weight         150.709
_chemical_name_mineral           Cassiterite
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.73570(16)
_cell_length_b                   4.73570(16)
_cell_length_c                   3.18732(22)
_cell_volume                     71.482(6)
_exptl_absorpt_coefficient_mu    25.9276(25)
_exptl_crystal_density_diffrn    7.00195(67)
_pd_block_id                     2010-05-13T00:17|Cassiterite|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Cassiterite Phase
    CS_L(cscassiterite, 167.72958`_10.81737_LIMIT_MIN_100 
    min =100; max =1000;)
;
_refine_ls_R_I_factor            0.02054
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Cassiterite
_cod_depositor_comments
;
 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        71.4816(69)
_cod_database_code               2104743
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104744
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Ca5(PO4)3F
_chemical_formula_sum            'Ca5 F O12 P3'
_chemical_formula_weight         504.302
_chemical_name_mineral           Fluorapatite
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_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                   9.37245(49)
_cell_length_b                   9.37245(49)
_cell_length_c                   6.88302(63)
_cell_volume                     523.62(6)
_exptl_absorpt_coefficient_mu    4.75698(66)
_exptl_crystal_density_diffrn    3.19855(44)
_pd_block_id                     2010-05-13T00:23|Fluorapatite|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Fluorapatite Phase
    CS_L(csfluorapatite, 126.06661`_8.41148_LIMIT_MIN_100 
    min =100; max =2000;)
;
_refine_ls_R_I_factor            0.01652
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Fluorapatite
_cod_depositor_comments
;
 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        523.620(73)
_cod_database_code               2104744
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104745
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Na0.25Fe1.6Al6.89Si6O18(BO3)3(OH)4
_chemical_formula_sum
'Al6.89 B3 Fe1.6 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6'
_chemical_formula_weight         993.856
_chemical_name_mineral           Foitite
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.9607(30)
_cell_length_b                   15.9607(30)
_cell_length_c                   7.1900(22)
_cell_volume                     1586.2(6)
_exptl_absorpt_coefficient_mu    3.1150(15)
_exptl_crystal_density_diffrn    3.1213(15)
_pd_block_id                     2010-05-13T00:31|Foitite|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
Foitite Phase
    CS_L(csfoitite, 50.00000`_4.49413_LIMIT_MIN_50 
    min =50; max =1000;)
;
_refine_ls_R_I_factor            0.01414
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Foitite
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-04

 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        1586.22(76)
_cod_original_formula_sum
'Al6.89 B3 Fe1.60 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6'
_cod_database_code               2104745
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104746
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Fe(CO3)
_chemical_formula_sum            'C Fe O3'
_chemical_formula_weight         115.854
_chemical_name_mineral           Siderite
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.68658(24)
_cell_length_b                   4.68658(24)
_cell_length_c                   15.3832(12)
_cell_volume                     292.61(3)
_exptl_absorpt_coefficient_mu    11.1571(15)
_exptl_crystal_density_diffrn    3.94484(50)
_pd_block_id                     2010-05-13T00:35|Siderite|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Siderite Phase
    CS_L(csSiderite, 200.00000`_18.29319_LIMIT_MIN_200 
    min =200; max =1000;)
;
_refine_ls_R_I_factor            0.01728
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Siderite
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22

 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        292.610(38)
_cod_original_sg_symbol_H-M      r-3ch
_cod_database_code               2104746
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104747
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'B6 La'
_chemical_formula_weight         203.772
_chemical_name_common            'Lanthanum Hexaboride'
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_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_formula_units_Z            1
_cell_length_a                   4.15706(1)
_cell_length_b                   4.15706(1)
_cell_length_c                   4.15706(1)
_cell_volume                     71.8388(3)
_exptl_absorpt_coefficient_mu    21.62738(11)
_exptl_crystal_density_diffrn    4.71028(2)
_pd_block_id                     2010-05-13T00:45|LaB6|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
LaB6 Phase
    CS_L(@, 3613.51461`_119.22568 min 1000 max 50000)
;
_refine_ls_R_I_factor            0.02146
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca3)_LaB6
_cod_depositor_comments
;
 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        71.8388(4)
_cod_database_code               2104747
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104748
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            Si
_chemical_formula_weight         28.086
_chemical_name_common            Silicon
_chemical_name_mineral           Silicon
_chemical_name_systematic        Silicon
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.43096(6)
_cell_length_b                   5.43096(6)
_cell_length_c                   5.43096(6)
_cell_volume                     160.188(3)
_exptl_absorpt_coefficient_mu    2.401614(80)
_exptl_crystal_density_diffrn    2.32911(8)
_pd_block_id                     2010-05-13T00:48|Si|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Si Phase
    CS_L(csSilicon, 733.99848`_23.26320 min =100; max =2000;)
    Strain_L(sSilicon, 0.00384`_0.00080_LIMIT_MIN_0.0001)
;
_refine_ls_R_I_factor            0.06251
_cod_duplicate_entry             2104737
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca3)_Silicon
_cod_depositor_comments
;
 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        160.1879(53)
_cod_database_code               2104748
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104749
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Fe9S10
_chemical_formula_sum            'Fe9 S10'
_chemical_formula_weight         823.255
_chemical_name_common            'Pyrrhotite 5C'
_chemical_name_mineral           'Pyrrhotite 5C'
_chemical_name_structure_type    Pyrrhotite
_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'
_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                 119.8690(30)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.88904(35)
_cell_length_b                   28.66859(55)
_cell_length_c                   6.88286(32)
_cell_volume                     1178.79(9)
_exptl_absorpt_coefficient_mu    18.9152(15)
_exptl_crystal_density_diffrn    4.63897(36)
_pd_block_id                     2010-05-13T00:58|5Ca3-Strained|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
5Ca3 Strained Phase
    CS_L(cspyrrhotite5, 418.48965`_25.62753 min =100; 
    max =1000;)
    Strain_L(spyrrhotite5, 0.26470`_0.00288 min 0.0001 
    max 1)
    CS_G(cspyrrhotite5, 418.48965`_25.62753_LIMIT_MIN_100 
    min =100; max =1000;)
    Strain_G(spyrrhotite5, 0.26470`_0.00288 min 0.0001 max 1)
;
_refine_ls_R_I_factor            0.01183
_cod_data_source_file            kd5037.cif
_cod_data_source_block           Pyrrhotite_5C_a3_Strained
_cod_original_cell_volume        1178.790(91)
_cod_database_code               2104749
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104750
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Fe7S8
_chemical_formula_sum            'Fe7 S8'
_chemical_formula_weight         647.435
_chemical_name_common            'Pyrrhotite 4C'
_chemical_name_mineral           'Pyrrhotite 4C'
_chemical_name_structure_type    Pyrrhotite
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 118.0336(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.91356(28)
_cell_length_b                   6.87062(15)
_cell_length_c                   12.91102(34)
_cell_volume                     932.82(4)
_exptl_absorpt_coefficient_mu    18.66954(84)
_exptl_crystal_density_diffrn    4.61022(21)
_pd_block_id                     2010-05-13T01:02|Pyrrhotite4C|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
4C Phase
    CS_L(cspyrrhotite4H, 400.00000`_35.61229_LIMIT_MIN_400 
    min =400; max =2000;)
    Strain_L(spyrrhotite4H, 0.20000`_0.00568_LIMIT_MAX_0.2 
    min 0.0001 max 0.2)
;
_refine_ls_R_I_factor            0.01498
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca3)_Pyrrhotite_4C
_cod_original_cell_volume        932.819(42)
_cod_database_code               2104750
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104751
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Fe7S8
_chemical_formula_sum            'Fe7 S8'
_chemical_formula_weight         647.435
_chemical_name_common            'Pyrrhotite 4C'
_chemical_name_mineral           'Pyrrhotite 4C'
_chemical_name_structure_type    Pyrrhotite
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 117.8311(54)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9381(11)
_cell_length_b                   6.85202(45)
_cell_length_c                   12.9461(10)
_cell_volume                     936.50(14)
_exptl_absorpt_coefficient_mu    18.5962(27)
_exptl_crystal_density_diffrn    4.59211(65)
_pd_block_id
2010-05-13T01:07|Pyrrhotite4C-Strained|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
4C Strained Phase
    CS_L(cspyrrhotite4, 100.18047`_6.24959_LIMIT_MIN_50 
    min =50; max =1000;)
    Strain_L(spyrrhotite4, 0.46709`_0.01562 min 0.0001 max 1)
;
_refine_ls_R_I_factor            0.01202
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca3)_Pyrrhotite_4C_Strained
_cod_database_code               2104751
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104752
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     FeAsS
_chemical_formula_sum            'As Fe S'
_chemical_formula_weight         162.832
_chemical_name_mineral           Arsenopyrite
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90
_cell_angle_beta                 112.190(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.74336(61)
_cell_length_b                   5.66981(53)
_cell_length_c                   5.78711(63)
_cell_volume                     174.49(3)
_exptl_absorpt_coefficient_mu    42.0234(82)
_exptl_crystal_density_diffrn    6.1984(13)
_pd_block_id                     2010-05-13T01:10|Arsenopyrite|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Arsenopyrite Phase
    CS_L(csarsenopyrite, 200.00000`_28.99096_LIMIT_MIN_200 
    min =200; max =1000;)
;
_refine_ls_R_I_factor            0.02071
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca3)_Arsenopyrite
_cod_original_cell_volume        174.492(34)
_cod_database_code               2104752
Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Elliot, Alexander Dean; Acta Crystallographica Section B 66 (2010) 271–279; doi:10.1107/S0108768110011845

data_2104753
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     FeCuS
_chemical_formula_sum            'Cu Fe S2'
_chemical_formula_weight         183.521
_chemical_name_mineral           Chalcopyrite
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2888(4)
_cell_length_b                   5.2888(4)
_cell_length_c                   10.4221(12)
_cell_volume                     291.52(5)
_exptl_absorpt_coefficient_mu    20.1952(35)
_exptl_crystal_density_diffrn    4.18154(71)
_pd_block_id                     2010-05-13T01:13|Chalcopyrite|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Chalcopyrite Phase
    CS_L(cschalcopyrite, 217.60636`_23.76705_LIMIT_MIN_100 
    min =100; max =1000;)
;
_refine_ls_R_I_factor            0.01579
_cod_duplicate_entry             2104742
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca3)_Chalcopyrite
_cod_depositor_comments
;
 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        291.521(50)
_cod_database_code               2104753