LMucko/crystallography-open-database huggingface dataset:
Hydrothermal crystallization of a Ln2(OH)4SO4·nH2O layered compound for a wide range of Ln (Ln = La‒Dy), thermolysis, and facile transformation into oxysulfate and oxysulfide phosphors
Wang, Xuejiao; Li, Ji-Guang; Molokeev, Maxim S.; Wang, Xiaojun; Liu, Weigang; Zhu, Qi; Tanaka, Hidehiko; Suzuta, Keiko; Kim, Byung-Nam; Sakka, Yoshio; RSC Adv. 7 (2017) 13331–; doi:10.1039/C7RA00645D

data_7227770
_publ_section_title
;
 Hydrothermal crystallization of a Ln2(OH)4SO4&#x00B7;nH2O layered
 compound for a wide range of Ln (Ln = La--Dy), thermolysis, and facile
 transformation into oxysulfate and oxysulfide phosphors
;
_journal_issue                   22
_journal_name_full               'RSC Adv.'
_journal_page_first              13331
_journal_paper_doi               10.1039/C7RA00645D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'Ce2 O10 S'
_chemical_formula_sum            'Ce2 O10 S'
_chemical_formula_weight         472.30
_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
_cell_angle_beta                 90.4448(50)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8000(20)
_cell_length_b                   3.89198(40)
_cell_length_c                   6.39427(75)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.5
_cell_volume                     418.08(8)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    85.475
_exptl_crystal_density_diffrn    3.752
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        4.213
_pd_proc_ls_prof_wR_expected     3.951
_pd_proc_ls_prof_wR_factor       5.510
_pd_proc_number_of_points        4750
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.395
_refine_ls_R_I_factor            1.55
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c7ra00645d2.cif
_cod_data_source_block           a
_cod_original_cell_volume        418.078(82)
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
Ce2 O10 S
;
_cod_database_code               7227770
Hydrothermal crystallization of a Ln2(OH)4SO4·nH2O layered compound for a wide range of Ln (Ln = La‒Dy), thermolysis, and facile transformation into oxysulfate and oxysulfide phosphors
Wang, Xuejiao; Li, Ji-Guang; Molokeev, Maxim S.; Wang, Xiaojun; Liu, Weigang; Zhu, Qi; Tanaka, Hidehiko; Suzuta, Keiko; Kim, Byung-Nam; Sakka, Yoshio; RSC Adv. 7 (2017) 13331–; doi:10.1039/C7RA00645D

data_7227771
_publ_section_title
;
 Hydrothermal crystallization of a Ln2(OH)4SO4&#x00B7;nH2O layered
 compound for a wide range of Ln (Ln = La--Dy), thermolysis, and facile
 transformation into oxysulfate and oxysulfide phosphors
;
_journal_issue                   22
_journal_name_full               'RSC Adv.'
_journal_page_first              13331
_journal_paper_doi               10.1039/C7RA00645D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'O10 Pr2 S'
_chemical_formula_sum            'O10 Pr2 S'
_chemical_formula_weight         473.88
_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
_cell_angle_beta                 90.3911(32)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7586(22)
_cell_length_b                   3.85723(51)
_cell_length_c                   6.35696(85)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.5
_cell_volume                     410.92(9)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    92.161
_exptl_crystal_density_diffrn    3.829948
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        9.400
_pd_proc_ls_prof_wR_expected     3.259
_pd_proc_ls_prof_wR_factor       11.653
_pd_proc_number_of_points        4750
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   3.576
_refine_ls_R_I_factor            4.00
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c7ra00645d3.cif
_cod_data_source_block           a
_cod_original_cell_volume        410.916(95)
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
O10 Pr2 S
;
_cod_database_code               7227771
Hydrothermal crystallization of a Ln2(OH)4SO4·nH2O layered compound for a wide range of Ln (Ln = La‒Dy), thermolysis, and facile transformation into oxysulfate and oxysulfide phosphors
Wang, Xuejiao; Li, Ji-Guang; Molokeev, Maxim S.; Wang, Xiaojun; Liu, Weigang; Zhu, Qi; Tanaka, Hidehiko; Suzuta, Keiko; Kim, Byung-Nam; Sakka, Yoshio; RSC Adv. 7 (2017) 13331–; doi:10.1039/C7RA00645D

data_7227772
_publ_section_title
;
 Hydrothermal crystallization of a Ln2(OH)4SO4&#x00B7;nH2O layered
 compound for a wide range of Ln (Ln = La--Dy), thermolysis, and facile
 transformation into oxysulfate and oxysulfide phosphors
;
_journal_issue                   22
_journal_name_full               'RSC Adv.'
_journal_page_first              13331
_journal_paper_doi               10.1039/C7RA00645D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'Nd2 O10 S'
_chemical_formula_sum            'Nd2 O10 S'
_chemical_formula_weight         480.54
_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
_cell_angle_beta                 90.2964(22)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.74223(59)
_cell_length_b                   3.83065(14)
_cell_length_c                   6.33686(26)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.5
_cell_volume                     406.40(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    99.217
_exptl_crystal_density_diffrn    3.926959
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        4.821
_pd_proc_ls_prof_wR_expected     1.811
_pd_proc_ls_prof_wR_factor       6.376
_pd_proc_number_of_points        4750
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   3.520
_refine_ls_R_I_factor            2.70
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c7ra00645d4.cif
_cod_data_source_block           a
_cod_original_cell_volume        406.401(27)
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
Nd2 O10 S
;
_cod_database_code               7227772
Hydrothermal crystallization of a Ln2(OH)4SO4·nH2O layered compound for a wide range of Ln (Ln = La‒Dy), thermolysis, and facile transformation into oxysulfate and oxysulfide phosphors
Wang, Xuejiao; Li, Ji-Guang; Molokeev, Maxim S.; Wang, Xiaojun; Liu, Weigang; Zhu, Qi; Tanaka, Hidehiko; Suzuta, Keiko; Kim, Byung-Nam; Sakka, Yoshio; RSC Adv. 7 (2017) 13331–; doi:10.1039/C7RA00645D

data_7227773
_publ_section_title
;
 Hydrothermal crystallization of a Ln2(OH)4SO4&#x00B7;nH2O layered
 compound for a wide range of Ln (Ln = La--Dy), thermolysis, and facile
 transformation into oxysulfate and oxysulfide phosphors
;
_journal_issue                   22
_journal_name_full               'RSC Adv.'
_journal_page_first              13331
_journal_paper_doi               10.1039/C7RA00645D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'La2 O10 S'
_chemical_formula_sum            'La2 O10 S'
_chemical_formula_weight         469.88
_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
_cell_angle_beta                 90.4539(21)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.88470(61)
_cell_length_b                   3.94202(12)
_cell_length_c                   6.43589(21)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50.5
_cell_measurement_theta_min      5
_cell_volume                     428.36(2)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    78.265
_exptl_crystal_density_diffrn    3.642932
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        101.4
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        4.676
_pd_proc_ls_prof_wR_expected     4.074
_pd_proc_ls_prof_wR_factor       6.430
_pd_proc_number_of_points        4820
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.578
_refine_ls_R_I_factor            1.47
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c7ra00645d1.cif
_cod_data_source_block           a
_cod_original_cell_volume        428.358(25)
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
La2 O10 S
;
_cod_database_code               7227773
High-Dielectric-Permittivity Layered Nitride CaTiN2
Li, Xiaohui; Wang, Xiaoming; Han, Yifeng; Jing, Xiping; Huang, Qingzhen; Kuang, Xiaojun; Gao, Qilong; Chen, Jun; Xing, Xianran; Chemistry of Materials  (2017) –; doi:10.1021/acs.chemmater.6b05226

data_4002732
_publ_section_title
;
 High-Dielectric-Permittivity Layered Nitride CaTiN2
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.6b05226
_journal_year                    2017
_chemical_formula_sum            'Ca N2 Ti'
_chemical_name_mineral           'titannium nitride'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9365(5)
_cell_length_b                   3.6131(5)
_cell_length_c                   7.5421(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.375
_cell_measurement_theta_min      5.025
_cell_volume                     107.27(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type  BT1
_diffrn_radiation_wavelength     1.5397
_diffrn_reflns_number            152
_exptl_crystal_description       black
_cod_data_source_file            cm6b05226_si_002.cif
_cod_data_source_block           CaTiN2_Pmmn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        107.272(24)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'Ca1 N2 Ti1'
_cod_database_code               4002732
High-Dielectric-Permittivity Layered Nitride CaTiN2
Li, Xiaohui; Wang, Xiaoming; Han, Yifeng; Jing, Xiping; Huang, Qingzhen; Kuang, Xiaojun; Gao, Qilong; Chen, Jun; Xing, Xianran; Chemistry of Materials  (2017) –; doi:10.1021/acs.chemmater.6b05226

data_4002733
_publ_section_title
;
 High-Dielectric-Permittivity Layered Nitride CaTiN2
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.6b05226
_journal_year                    2017
_chemical_formula_sum            'Ca N2 Ti'
_chemical_formula_weight         115.97
_chemical_name_mineral           'titannium nitride'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P -2ab 2ab'
_symmetry_space_group_name_H-M   'P 21 m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9365(6)
_cell_length_b                   3.6137(5)
_cell_length_c                   7.543(1)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.375
_cell_measurement_theta_min      5.025
_cell_volume                     107.30(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type  BT1
_diffrn_radiation_wavelength     1.5397
_diffrn_reflns_number            152
_exptl_crystal_description       black
_cod_data_source_file            cm6b05226_si_002.cif
_cod_data_source_block           CaTiN2_P21mn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        107.288(41)
_cod_original_formula_sum        'Ca1 N2 Ti1'
_cod_database_code               4002733
Synthesis, Structure, and Electrochemical Properties of K-Based Sulfates K2M2(SO4)3 with M = Fe and Cu.
Lander, Laura; Rousse, Gwenaëlle; Batuk, Dmitry; Colin, Claire V.; Dalla Corte, Daniel Alves; Tarascon, Jean-Marie; Inorganic chemistry 56 (2017) 2013–2021; doi:10.1021/acs.inorgchem.6b02526

data_4345349
_publ_section_title
;
 Synthesis, Structure, and Electrochemical Properties of K-Based Sulfates
 K2M2(SO4)3 with M = Fe and Cu.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2013
_journal_page_last               2021
_journal_paper_doi               10.1021/acs.inorgchem.6b02526
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Cu2 K2 O12 S3'
_chemical_formula_weight         493.48
_chemical_name_systematic        ' ?'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.810648(8)
_cell_length_b                   11.91795(3)
_cell_length_c                   18.67516(4)
_cell_measurement_temperature    293
_cell_volume                     1070.704(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  11BM
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41420
_diffrn_source                   Synchrotron
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001000
_pd_meas_2theta_range_max        49.99400
_pd_meas_2theta_range_min        0.50000
_pd_meas_number_of_points        49495
_pd_proc_2theta_range_inc        0.001000
_pd_proc_2theta_range_max        49.9952
_pd_proc_2theta_range_min        0.5012
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.2362
_pd_proc_ls_prof_wR_expected     6.3122
_pd_proc_ls_prof_wR_factor       6.3959
_pd_proc_wavelength              0.414203
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     107
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.8369
_cod_data_source_file            ic6b02526_si_003.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        K2Cu2S3O12
_cod_database_code               4345349
_pd_proc_ls_prof_cr_factor       11.7198
_pd_proc_ls_prof_cwr_factor      12.1553
_pd_proc_ls_prof_cwr_expected    11.9963
_pd_proc_ls_prof_chi2            1.0267
_pd_proc_ls_prof_echi2           1.0014
First-Order Phase Transition in BaNi2Ge2 and the Influence of the Valence Electron Count on Distortion of the ThCr2Si2 Structure Type.
Hlukhyy, Viktor; Trots, Dmytro; Fässler, Thomas F; Inorganic chemistry 56 (2017) 1173–1185; doi:10.1021/acs.inorgchem.6b02190

data_4345406
_publ_section_title
;
 First-Order Phase Transition in BaNi2Ge2 and the Influence of the Valence
 Electron Count on Distortion of the ThCr2Si2 Structure Type.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1173
_journal_page_last               1185
_journal_paper_doi               10.1021/acs.inorgchem.6b02190
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'Ba, Ge2, Ni2'
_chemical_formula_sum            'Ba Ge2 Ni2'
_chemical_formula_weight         399.925
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.26654(8)
_cell_length_b                   4.26654(8)
_cell_length_c                   11.2544(2)
_cell_measurement_temperature    783
_cell_volume                     204.868(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      783(2)
_diffrn_detector_type            'image plate OBI-detector'
_diffrn_measurement_device_type
'diffractometer B2 (HASYLAB, Hamburg,Germany)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.499966
_diffrn_source                   x-ray
_exptl_crystal_density_diffrn    6.4832
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  'metallic silver'
_pd_proc_2theta_range_inc        0.004000
_pd_proc_2theta_range_max        50.0096
_pd_proc_2theta_range_min        3.0096
_pd_proc_ls_profile_function     Pseudo-Voigt
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_pd_proc_ls_prof_wR_expected     1.7912
_pd_proc_ls_prof_wR_factor       6.3146
_pd_proc_number_of_points        7999
_pd_proc_wavelength              0.499966
_pd_spec_mounting                quarz
_pd_spec_mount_mode              transmission
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_refine_ls_number_reflns         192
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.8855
_refine_ls_shift/su_max          0
_cod_data_source_file            ic6b02190_si_002.cif
_cod_data_source_block           HT-BaNi2Ge2
_cod_database_code               4345406
_publcif_datablock.id            {3800f4a9-f52d-4ff3-9cf0-74e0a0e7d4e1}
_pd_proc_ls_prof_cr_factor       19.4845
_pd_proc_ls_prof_cwr_factor      15.6952
_pd_proc_ls_prof_cwr_expected    4.4522
_pd_proc_ls_prof_chi2            12.4277
_pd_proc_ls_prof_echi2           12.5024
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