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_2104754
_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                   4.73576(16)
_cell_length_b                   4.73576(16)
_cell_length_c                   3.18726(22)
_cell_volume                     71.482(6)
_exptl_absorpt_coefficient_mu    25.9275(25)
_exptl_crystal_density_diffrn    7.00191(67)
_pd_block_id                     2010-05-13T01:15|Cassiterite|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Cassiterite Phase
    CS_L(cscassiterite, 168.96115`_10.93477_LIMIT_MIN_100 
    min =100; max =1000;)
;
_refine_ls_R_I_factor            0.02045
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca3)_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        71.4820(68)
_cod_database_code               2104754
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_2104755
_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                   9.37243(49)
_cell_length_b                   9.37243(49)
_cell_length_c                   6.88313(63)
_cell_volume                     523.63(6)
_exptl_absorpt_coefficient_mu    4.75692(66)
_exptl_crystal_density_diffrn    3.19851(44)
_pd_block_id                     2010-05-13T01:17|Fluorapatite|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
Fluorapatite Phase
    CS_L(csfluorapatite, 127.42550`_8.59005_LIMIT_MIN_100 
    min =100; max =2000;)
;
_refine_ls_R_I_factor            0.01657
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca3)_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        523.626(73)
_cod_database_code               2104755
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_2104756
_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                   15.9608(30)
_cell_length_b                   15.9608(30)
_cell_length_c                   7.1900(22)
_cell_volume                     1586.2(6)
_exptl_absorpt_coefficient_mu    3.1150(15)
_exptl_crystal_density_diffrn    3.1212(15)
_pd_block_id                     2010-05-13T01:20|Foitite|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
Foitite Phase
    CS_L(csfoitite, 50.00000`_4.48787_LIMIT_MIN_50 min =50; 
    max =1000;)
;
_refine_ls_R_I_factor            0.01414
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca3)_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        1586.24(76)
_cod_original_formula_sum
'Al6.89 B3 Fe1.60 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6'
_cod_database_code               2104756
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_2104757
_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                   4.68653(24)
_cell_length_b                   4.68653(24)
_cell_length_c                   15.3832(12)
_cell_volume                     292.60(3)
_exptl_absorpt_coefficient_mu    11.1574(15)
_exptl_crystal_density_diffrn    3.94494(51)
_pd_block_id                     2010-05-13T01:22|Siderite|A.Elliot|5Ca3
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
Siderite Phase
    CS_L(csSiderite, 200.00000`_18.31962_LIMIT_MIN_200 
    min =200; max =1000;)
;
_refine_ls_R_I_factor            0.01725
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca3)_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        292.603(38)
_cod_original_sg_symbol_H-M      r-3ch
_cod_database_code               2104757
Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature
Purwanto, A.; Fajar, A.; Mugirahardjo, H.; Fergus, J. W.; Wang, K.; Journal of Applied Crystallography 43 (2010) 394–400; doi:10.1107/S0021889810008150

data_2300279
_publ_section_title
;
 Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              394
_journal_page_last               400
_journal_paper_doi               10.1107/S0021889810008150
_journal_volume                  43
_journal_year                    2010
_chemical_formula_sum            'Co0.15 Cr0.42 Mn0.19 O'
_chemical_formula_weight         56.56
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            32
_cell_length_a                   8.3777(10)
_cell_length_b                   8.3777
_cell_length_c                   8.3777
_cell_volume                     588.00(7)
_pd_block_id
2010-02-12T08:55|MN0_4CO0_6CR2O4_phase1|Agus_Purwanto||
_pd_phase_name                   'F d -3 m, choice 2'
_cod_data_source_file            db5075.cif
_cod_data_source_block           MN0_4CO0_6CR2O4_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (70
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (52 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        588.01(22)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2300279
Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature
Purwanto, A.; Fajar, A.; Mugirahardjo, H.; Fergus, J. W.; Wang, K.; Journal of Applied Crystallography 43 (2010) 394–400; doi:10.1107/S0021889810008150

data_2300280
_publ_section_title
;
 Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              394
_journal_page_last               400
_journal_paper_doi               10.1107/S0021889810008150
_journal_volume                  43
_journal_year                    2010
_chemical_formula_sum            'Co0.43 Mn0.32 O'
_chemical_formula_weight         58.91
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            32
_cell_length_a                   8.2685(9)
_cell_length_b                   8.2685
_cell_length_c                   8.2685
_cell_volume                     565.30(6)
_pd_block_id                     2009-12-31T10:58|MNCO2O4_phase1|Agus_Purwanto||
_pd_phase_name                   'F d -3 m, choice 2'
_cod_data_source_file            db5075.cif
_cod_data_source_block           MNCO2O4_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (70
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (46 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        565.31(19)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2300280
Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature
Purwanto, A.; Fajar, A.; Mugirahardjo, H.; Fergus, J. W.; Wang, K.; Journal of Applied Crystallography 43 (2010) 394–400; doi:10.1107/S0021889810008150

data_2300281
_publ_section_title
;
 Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              394
_journal_page_last               400
_journal_paper_doi               10.1107/S0021889810008150
_journal_volume                  43
_journal_year                    2010
_chemical_formula_sum            'Co0.23 Mn0.52 O'
_chemical_formula_weight         58.12
_chemical_name_systematic        ' ?'
_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                   5.7184(10)
_cell_length_b                   5.7184
_cell_length_c                   9.2079(22)
_cell_volume                     301.10(9)
_pd_block_id
2010-01-13T14:34|MN1_5CO1_5O4_phase1|Agus_Purwanto||
_pd_phase_name                   'I 41/a m d'
_cod_data_source_file            db5075.cif
_cod_data_source_block           MN1_5CO1_5O4_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (39
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        301.09(14)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               2300281
Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature
Purwanto, A.; Fajar, A.; Mugirahardjo, H.; Fergus, J. W.; Wang, K.; Journal of Applied Crystallography 43 (2010) 394–400; doi:10.1107/S0021889810008150

data_2300282
_publ_section_title
;
 Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              394
_journal_page_last               400
_journal_paper_doi               10.1107/S0021889810008150
_journal_volume                  43
_journal_year                    2010
_chemical_formula_sum            'Co0.33 Mn0.42 O'
_chemical_formula_weight         58.54
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            32
_cell_length_a                   8.3015(13)
_cell_length_b                   8.3015
_cell_length_c                   8.3015
_cell_volume                     572.10(9)
_pd_block_id
2010-01-13T14:34|MN1_5CO1_5O4_phase2|Agus_Purwanto||
_pd_phase_name                   'F d -3 m'
_cod_data_source_file            db5075.cif
_cod_data_source_block           MN1_5CO1_5O4_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (70
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (46 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        572.10(26)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2300282
Interstitial oxygen in oxygen-stoichiometric apatites
León-Reina, Laura; Losilla, Enrique R.; Martínez-Lara, Maria; Bruque, Sebastián; Llobet, Anna; Sheptyakov, Denis V.; Aranda, Miguel A. G.; Journal of Materials Chemistry 15 (2005) 2489–; doi:10.1039/b503374h

data_7203767
_publ_section_title
;
 Interstitial oxygen in oxygen-stoichiometric apatites
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2489
_journal_paper_doi               10.1039/b503374h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'La1.33 O4.33 Si Sr0.33'
_chemical_formula_weight         311.83
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.7347(7)
_cell_length_b                   9.7347
_cell_length_c                   7.2531(6)
_cell_volume                     595.25(7)
_computing_structure_refinement  GSAS
_pd_block_id
2004-06-11T10:45|LA8SR2SI6_phase1|La8Sr2Si6O26_750K||
_pd_phase_name
'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP'
_pd_proc_ls_prof_R_factor        0.0190
_pd_proc_ls_prof_wR_factor       0.0275
_refine_ls_goodness_of_fit_all   1.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b503374h.txt
_cod_data_source_block           LA8SR2SI6_overall
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (817
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (180 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        595.25037
_cod_database_code               7203767
Interstitial oxygen in oxygen-stoichiometric apatites
León-Reina, Laura; Losilla, Enrique R.; Martínez-Lara, Maria; Bruque, Sebastián; Llobet, Anna; Sheptyakov, Denis V.; Aranda, Miguel A. G.; Journal of Materials Chemistry 15 (2005) 2489–; doi:10.1039/b503374h

data_7203768
_publ_section_title
;
 Interstitial oxygen in oxygen-stoichiometric apatites
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2489
_journal_paper_doi               10.1039/b503374h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'La1.56 O4.33 Si'
_chemical_formula_weight         314.21
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2005-03-07T16:11
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-03-07T16:11 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.77167(28)
_cell_length_b                   9.77167
_cell_length_c                   7.21223(21)
_cell_volume                     596.40(2)
_computing_structure_refinement  GSAS
_pd_block_id
2005-03-07T16:11|La933Si6_773K|M.A.G._Aranda|Overall
_pd_phase_name
'from C:/Rietveld/Laura_Rietveld/Sinq_Dic2003/LaSiO/LaSiO_RT/LA933S'
_refine_ls_goodness_of_fit_all   1.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            b503374h.txt
_cod_data_source_block           La933Si6_773K_overall
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (152
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        596.40027
_cod_database_code               7203768