LMucko/crystallography-open-database huggingface dataset:
Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides
Nichols, Eric J.; Shi, Jiawanjun; Huq, Ashfia; Vogel, Sven C.; Misture, Scott T.; Journal of Solid State Chemistry 197 (2013) 475–482; doi:10.1016/j.jssc.2012.09.025

data_1562808
_publ_section_title
;
 Controlling structure distortions in 3-layer ferroelectric Aurivillius
 oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              475
_journal_page_last               482
_journal_paper_doi               10.1016/j.jssc.2012.09.025
_journal_volume                  197
_journal_year                    2013
_chemical_formula_sum            'Bi0.17 Ca0.04 Nb0.17 O Sr0.13 Ti0.08'
_chemical_formula_weight         83.01
_space_group_IT_number           41
_space_group_name_Hall           'B -2ab 2'
_space_group_name_H-M_alt        'B 2 e b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'B 2 e b'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            48
_cell_length_a                   5.48102(18)
_cell_length_b                   5.47557(19)
_cell_length_c                   33.0644(4)
_cell_measurement_temperature    298
_cell_volume                     992.32(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_pd_phase_name                   S15C
_refine_ls_goodness_of_fit_all   2.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            BI2SR15CA05NB2TIO12.cif
_cod_data_source_block           BI2SR15CA05NB2TIO12
_cod_original_cell_volume        992.318(49)
_cod_original_sg_symbol_H-M      'B 2 c b'
_cod_database_code               1562808
Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides
Nichols, Eric J.; Shi, Jiawanjun; Huq, Ashfia; Vogel, Sven C.; Misture, Scott T.; Journal of Solid State Chemistry 197 (2013) 475–482; doi:10.1016/j.jssc.2012.09.025

data_1562809
_publ_section_title
;
 Controlling structure distortions in 3-layer ferroelectric Aurivillius
 oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              475
_journal_page_last               482
_journal_paper_doi               10.1016/j.jssc.2012.09.025
_journal_volume                  197
_journal_year                    2013
_chemical_formula_sum            'Ba0.08 Bi0.17 Nb0.17 O Sr0.09 Ti0.08'
_chemical_formula_weight         89.29
_space_group_IT_number           41
_space_group_name_Hall           'B -2ab 2'
_space_group_name_H-M_alt        'B 2 e b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'B 2 e b'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            48
_cell_length_a                   5.5445(10)
_cell_length_b                   5.5441(10)
_cell_length_c                   33.65056(32)
_cell_measurement_temperature    298
_cell_volume                     1034.4(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Siemens D500'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_pd_meas_scan_method             cont
_pd_phase_name                   Bi2SrBaNb2TiO12
_pd_proc_2theta_range_inc        0.03
_pd_proc_2theta_range_max        160
_pd_proc_2theta_range_min        5
_pd_proc_ls_prof_R_factor        0.0420
_pd_proc_ls_prof_wR_factor       0.0678
_refine_ls_goodness_of_fit_all   1.76
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            BI2SRBANB2TIO12.cif
_cod_data_source_block           BI2SRBANB2TIO12
_cod_original_cell_volume        1034.39(26)
_cod_original_sg_symbol_H-M      'B 2 c b'
_cod_database_code               1562809
Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides
Nichols, Eric J.; Shi, Jiawanjun; Huq, Ashfia; Vogel, Sven C.; Misture, Scott T.; Journal of Solid State Chemistry 197 (2013) 475–482; doi:10.1016/j.jssc.2012.09.025

data_1562811
_publ_section_title
;
 Controlling structure distortions in 3-layer ferroelectric Aurivillius
 oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              475
_journal_page_last               482
_journal_paper_doi               10.1016/j.jssc.2012.09.025
_journal_volume                  197
_journal_year                    2013
_chemical_formula_sum            'Bi0.17 Ca0.08 Nb0.17 O Sr0.08 Ti0.08'
_chemical_formula_weight         81.14
_space_group_IT_number           41
_space_group_name_Hall           'B -2ab 2'
_space_group_name_H-M_alt        'B 2 e b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'B 2 e b'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            48
_cell_length_a                   5.47261(23)
_cell_length_b                   5.46984(23)
_cell_length_c                   33.0398(4)
_cell_measurement_temperature    298
_cell_volume                     989.02(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Siemens D500'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        150.0
_pd_meas_2theta_range_min        2.0
_pd_meas_scan_method             cont
_pd_phase_name                   SrCa
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        150.0
_pd_proc_2theta_range_min        2.0
_refine_ls_goodness_of_fit_all   2.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            BI2SRCANB2TIO12.cif
_cod_data_source_block           BI2SRCANB2TIO12
_cod_original_cell_volume        989.025(60)
_cod_original_sg_symbol_H-M      'B 2 c b'
_cod_database_code               1562811
Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides
Nichols, Eric J.; Shi, Jiawanjun; Huq, Ashfia; Vogel, Sven C.; Misture, Scott T.; Journal of Solid State Chemistry 197 (2013) 475–482; doi:10.1016/j.jssc.2012.09.025

data_1562812
_publ_section_title
;
 Controlling structure distortions in 3-layer ferroelectric Aurivillius
 oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              475
_journal_page_last               482
_journal_paper_doi               10.1016/j.jssc.2012.09.025
_journal_volume                  197
_journal_year                    2013
_chemical_formula_sum            'Bi0.17 Ca0.08 O Sr0.08 Ta0.17 Ti0.08'
_chemical_formula_weight         95.62
_space_group_IT_number           41
_space_group_name_Hall           'B -2ab 2'
_space_group_name_H-M_alt        'B 2 e b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'B 2 e b'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            48
_cell_length_a                   5.4791(9)
_cell_length_b                   5.4779(9)
_cell_length_c                   33.011(5)
_cell_measurement_temperature    298
_cell_volume                     990.8(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298.0
_diffrn_radiation_source         neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.066
_pd_phase_name                   SrCaBi2Ta2TiO12
_refine_ls_goodness_of_fit_all   2.18
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            Bi2SrCaTa2TiO12.cif
_cod_data_source_block           Bi2SrCaTa2TiO12
_cod_original_cell_volume        990.79(27)
_cod_original_sg_symbol_H-M      'B 2 c b'
_cod_database_code               1562812
Partially Anion-Ordered Cerium Niobium Oxynitride Perovskite Phase with a Small Band Gap
Shen, Zonghao; Wu, Ji; Shorvon, Matthew W.; Cazaux, Guillaume; Parker, Stephen C.; Skinner, Stephen J.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c00631

data_4003949
_publ_section_title
;
 Partially Anion-Ordered Cerium Niobium Oxynitride Perovskite Phase with a
 Small Band Gap
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c00631
_journal_year                    2021
_chemical_formula_sum            'Ce4 N6.04 Nb3.9 O5.96'
_chemical_formula_weight         1102.59
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2021-05-02T11:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2021-05-02T11:39  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   5.7137(5)
_cell_length_b                   8.0567(5)
_cell_length_c                   5.7209(5)
_cell_volume                     263.35(4)
_computing_structure_refinement  GSAS
_pd_block_id
2021-05-02T11:39|CENBON_phase1|Stephen_Skinner||
_pd_phase_name                   CeNbONx
_refine_ls_goodness_of_fit_all   1.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.16
_refine_ls_shift/su_mean         0.03
_cod_data_source_file            cm1c00631_si_002.cif
_cod_data_source_block           CENBON_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (112 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (68 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        263.356(34)
_cod_original_formula_sum        'Ce4.00 N6.04 Nb3.90 O5.96'
_cod_database_code               4003949
Proflavine and zinc chloride “team chemistry”: combining antibacterial agents via solid-state interaction
Fiore, Cecilia; Shemchuk, Oleksii; Grepioni, Fabrizia; Turner, Raymond J.; Braga, Dario; CrystEngComm 23 (2021) 4494–4499; doi:10.1039/D1CE00612F

data_7242893
_publ_section_title
;
 Proflavine and zinc chloride &#x201C;team chemistry&#x201D;: combining
 antibacterial agents via solid-state interaction
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4494
_journal_page_last               4499
_journal_paper_doi               10.1039/D1CE00612F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C13 H12 Cl3 N3 Zn'
_chemical_formula_sum            'C13 H12 Cl3 N3 Zn'
_chemical_formula_weight         382
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2021-05-06 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.8578(3)
_cell_angle_beta                 104.4355(1)
_cell_angle_gamma                85.7581(1)
_cell_formula_units_Z            2
_cell_length_a                   12.1724(1)
_cell_length_b                   9.6326(3)
_cell_length_c                   6.7045(1)
_cell_measurement_temperature    298
_cell_volume                     735.80(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical Xpert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_exptl_crystal_density_diffrn    1.724
_pd_char_colour                  yellow
_pd_proc_ls_prof_R_factor        0.0308
_pd_proc_ls_prof_wR_expected     0.0302
_pd_proc_ls_prof_wR_factor       0.0390
_refine_ls_goodness_of_fit_all   1.29098
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0089
_refine_ls_shift/su_max          0
_cod_data_source_file            d1ce00612f2.cif
_cod_data_source_block           ZnCl3(HPF)
_cod_depositor_comments
'Adding full bibliography for 7242890--7242893.cif.'
_cod_original_cell_volume        735.81
_cod_database_code               7242893
Structure and hydrogen storage properties of the hexagonal Laves phase Sc(Al1−xNix)2
Sahlberg, Martin; Ångström, Jonas; Zlotea, Claudia; Beran, Premysl; Latroche, Michel; Pay Gómez, Cesar; Journal of Solid State Chemistry 196 (2012) 132–137; doi:10.1016/j.jssc.2012.06.002

data_1562848
_publ_section_title
;
 Structure and hydrogen storage properties of the hexagonal Laves phase
 Sc(Al1&#x2212;xNix)2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              132
_journal_page_last               137
_journal_paper_doi               10.1016/j.jssc.2012.06.002
_journal_volume                  196
_journal_year                    2012
_chemical_absolute_configuration .
_chemical_formula_sum            'Al0.686 D0.387 Ni1.314 Sc'
_chemical_formula_weight         141.36
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   5.1682
_cell_length_b                   5.1682
_cell_length_c                   8.2865
_cell_measurement_temperature    293
_cell_volume                     191.682
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.45945
_exptl_absorpt_coefficient_mu    0.057
_exptl_crystal_density_diffrn    5.1247
_exptl_crystal_F_000             268
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.08
_pd_meas_2theta_range_max        148.000
_pd_meas_2theta_range_min        4.000
_pd_meas_number_of_points        1801
_pd_proc_2theta_range_inc        0.08
_pd_proc_2theta_range_max        148
_pd_proc_2theta_range_min        4
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0277
_pd_proc_ls_prof_wR_expected     0.0203
_pd_proc_ls_prof_wR_factor       0.0350
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    16
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            JSSC-2012-196-132.cif
_cod_data_source_block           II
_cod_original_cell_volume        191.6811
_cod_original_sg_symbol_Hall     '-P 6c;-2c'
_cod_original_formula_sum        'Al0.686 D0.387 Ni1.314 Sc1'
_cod_database_code               1562848
Heat capacity and neutron diffraction studies on the frustrated magnetic Co2(OH)(PO4)1−x(AsO4)x [0≤x≤1] solid solution
de Pedro, I.; Rojo, J.M.; Rodríguez Fernández, J.; Sanchez Marcos, J.; Fernández-Díaz, M.T.; Rojo, T.; Journal of Solid State Chemistry 188 (2012) 1–10; doi:10.1016/j.jssc.2012.01.048

data_1563011
_publ_section_title
;
 Heat capacity and neutron diffraction studies on the frustrated magnetic
 Co2(OH)(PO4)1&#x2212;x(AsO4)x [0&#x2264;x&#x2264;1] solid solution
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1016/j.jssc.2012.01.048
_journal_volume                  188
_journal_year                    2012
_chemical_formula_sum            'As0.75 Co2 H O5 P0.25'
_chemical_formula_weight         262.806
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.2119(10)
_cell_length_b                   8.5341(11)
_cell_length_c                   6.0123(7)
_cell_measurement_temperature    300
_cell_volume                     421.35(9)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59380
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050016
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        3200
_pd_proc_2theta_range_inc        0.050016
_pd_proc_2theta_range_max        159.9209
_pd_proc_2theta_range_min        -0.0291
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.6034
_pd_proc_ls_prof_wR_expected     4.7802
_pd_proc_ls_prof_wR_factor       2.0173
_pd_proc_wavelength              1.593800
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     34
_refine_ls_number_reflns         474
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.6217
_cod_data_source_file            JSSC-2012-188-1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_formula_sum        'H As0.75 Co2 P0.25 O5'
_cod_database_code               1563011
_pd_proc_ls_prof_cr_factor       13.7026
_pd_proc_ls_prof_cwr_factor      11.8534
_pd_proc_ls_prof_cwr_expected    28.0881
_pd_proc_ls_prof_chi2            0.1781
_pd_proc_ls_prof_echi2           0.1767
Heat capacity and neutron diffraction studies on the frustrated magnetic Co2(OH)(PO4)1−x(AsO4)x [0≤x≤1] solid solution
de Pedro, I.; Rojo, J.M.; Rodríguez Fernández, J.; Sanchez Marcos, J.; Fernández-Díaz, M.T.; Rojo, T.; Journal of Solid State Chemistry 188 (2012) 1–10; doi:10.1016/j.jssc.2012.01.048

data_1563012
_publ_section_title
;
 Heat capacity and neutron diffraction studies on the frustrated magnetic
 Co2(OH)(PO4)1&#x2212;x(AsO4)x [0&#x2264;x&#x2264;1] solid solution
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1016/j.jssc.2012.01.048
_journal_volume                  188
_journal_year                    2012
_chemical_formula_sum            'As0.25 Co2 H O5 P0.75'
_chemical_formula_weight         240.832
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.0979(7)
_cell_length_b                   8.4325(9)
_cell_length_c                   5.9661(6)
_cell_measurement_temperature    300
_cell_volume                     407.40(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59380
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050016
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        3200
_pd_proc_2theta_range_inc        0.050016
_pd_proc_2theta_range_max        159.9506
_pd_proc_2theta_range_min        0.0006
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.0481
_pd_proc_ls_prof_wR_expected     5.5741
_pd_proc_ls_prof_wR_factor       2.6367
_pd_proc_wavelength              1.593800
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     32
_refine_ls_number_reflns         457
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.8200
_cod_data_source_file            JSSC-2012-188-1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_formula_sum        'H As0.25 Co2 P0.75 O5'
_cod_database_code               1563012
_pd_proc_ls_prof_cr_factor       15.6716
_pd_proc_ls_prof_cwr_factor      13.8713
_pd_proc_ls_prof_cwr_expected    29.3249
_pd_proc_ls_prof_chi2            0.2237
_pd_proc_ls_prof_echi2           0.2256