LMucko/crystallography-open-database huggingface dataset:
Crystal structure and optical property of complex perovskite oxynitrides ALi 0.2 Nb 0.8 O 2.8 N 0.2 , ANa 0.2 Nb 0.8 O 2.8 N 0.2 , and AMg 0.2 Nb 0.8 O 2.6 N 0.4 (A = Sr, Ba)
Moon, Keon Ho; Avdeev, Maxim; Kim, Young-Il; Journal of Solid State Chemistry 254 (2017) 1–8; doi:10.1016/j.jssc.2017.07.006

data_1560357
_publ_contact_author_address     ' ?'
_publ_section_title
;
 Crystal structure and optical property of complex perovskite oxynitrides
 ALi 0.2 Nb 0.8 O 2.8 N 0.2 , ANa 0.2 Nb 0.8 O 2.8 N 0.2 , and AMg 0.2 Nb
 0.8 O 2.6 N 0.4 (A = Sr, Ba)
;
_publ_section_title_footnote     ' ?'
_journal_coeditor_notes          ' ?'
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1016/j.jssc.2017.07.006
_journal_techeditor_notes        ' ?'
_journal_volume                  254
_journal_year                    2017
_chemical_formula_sum            'Ba N0.25 Na0.21 Nb0.79 O2.75'
_chemical_formula_weight         263.12
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_author_name
;
;
_audit_creation_date             2017-04-25T01:56
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2017-04-25T01:56  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                   4.14577(7)
_cell_length_b                   4.14577
_cell_length_c                   4.14577
_cell_volume                     71.2550(12)
_computing_structure_refinement  GSAS
_pd_block_id                     2017-04-25T01:56|BNN_phase1|||
_pd_phase_name                   'BaNaNbON, cubic'
_refine_ls_goodness_of_fit_all   1.57
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            mmc6.cif
_cod_data_source_block           BNN_phase_1
_cod_original_cell_volume        71.2550(30)
_cod_database_code               1560357
Crystal structure and optical property of complex perovskite oxynitrides ALi 0.2 Nb 0.8 O 2.8 N 0.2 , ANa 0.2 Nb 0.8 O 2.8 N 0.2 , and AMg 0.2 Nb 0.8 O 2.6 N 0.4 (A = Sr, Ba)
Moon, Keon Ho; Avdeev, Maxim; Kim, Young-Il; Journal of Solid State Chemistry 254 (2017) 1–8; doi:10.1016/j.jssc.2017.07.006

data_1560358
_publ_contact_author_address     ' ?'
_publ_section_title
;
 Crystal structure and optical property of complex perovskite oxynitrides
 ALi 0.2 Nb 0.8 O 2.8 N 0.2 , ANa 0.2 Nb 0.8 O 2.8 N 0.2 , and AMg 0.2 Nb
 0.8 O 2.6 N 0.4 (A = Sr, Ba)
;
_publ_section_title_footnote     ' ?'
_journal_coeditor_notes          ' ?'
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1016/j.jssc.2017.07.006
_journal_techeditor_notes        ' ?'
_journal_volume                  254
_journal_year                    2017
_chemical_formula_sum            'Ba Mg0.19 N0.47 Nb0.81 O2.53'
_chemical_formula_weight         264.12
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_author_name
;
;
_audit_creation_date             2017-04-25T01:55
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2017-04-25T01:55  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                   4.11972(4)
_cell_length_b                   4.11972
_cell_length_c                   4.11972
_cell_volume                     69.9203(7)
_computing_structure_refinement  GSAS
_pd_block_id                     2017-04-25T01:55|BMN1_phase1|||
_pd_phase_name                   'BaMgNbON, Cubic'
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            mmc7.cif
_cod_data_source_block           BMN1_phase_1
_cod_original_cell_volume        69.9200(20)
_cod_database_code               1560358
Phenomenological and structural study of a low-temperature phase transition in the Pb Zr O3 - Pb Ti O3 system
Amin, A.; Newnham, R. E.; Cross, L. E.; Cox, D. E.; Journal of Solid State Chemistry 37 (1981) 248–255; doi:10.1016/0022-4596(81)90091-8

data_1560386
_publ_section_title
;
 Phenomenological and structural study of a low-temperature phase
 transition in the Pb Zr O3 - Pb Ti O3 system
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              248
_journal_page_last               255
_journal_paper_doi               10.1016/0022-4596(81)90091-8
_journal_volume                  37
_journal_year                    1981
_chemical_formula_structural     'Pb (Zr0.6 Ti0.4) O3'
_chemical_formula_sum            'O3 Pb Ti0.4 Zr0.6'
_space_group_IT_number           160
_space_group_name_Hall           'P 3* -2'
_space_group_name_H-M_alt        'R 3 m :R'
_symmetry_Int_Tables_number      160
_symmetry_space_group_name_H-M   'R 3 m :R'
_cell_angle_alpha                89.676(3)
_cell_angle_beta                 89.676(3)
_cell_angle_gamma                89.676(3)
_cell_formula_units_Z            1
_cell_length_a                   4.0809(4)
_cell_length_b                   4.0809(4)
_cell_length_c                   4.0809(4)
_cell_measurement_temperature    295
_cell_volume                     67.959(12)
_refine_ls_R_factor_all          0.111
_cod_data_source_file            PbZr0_6Ti0_4O3_R3m_Amin_DC298.cif
_cod_data_source_block           Chateigner
_cod_original_cell_volume        67.96
_cod_original_sg_symbol_H-M      'R 3 m R'
_cod_original_formula_sum        'O3 Pb1 Ti0.4 Zr0.6'
_cod_database_code               1560386
Phenomenological and structural study of a low-temperature phase transition in the Pb Zr O3 - Pb Ti O3 system
Amin, A.; Newnham, R. E.; Cross, L. E.; Cox, D. E.; Journal of Solid State Chemistry 37 (1981) 248–255; doi:10.1016/0022-4596(81)90091-8

data_1560398
_publ_section_title
;
 Phenomenological and structural study of a low-temperature phase
 transition in the Pb Zr O3 - Pb Ti O3 system
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              248
_journal_page_last               255
_journal_paper_doi               10.1016/0022-4596(81)90091-8
_journal_volume                  37
_journal_year                    1981
_chemical_formula_structural     'Pb (Zr0.6 Ti0.4) O3'
_chemical_formula_sum            'O3 Pb Ti0.4 Zr0.6'
_space_group_IT_number           161
_space_group_name_Hall           'P 3* -2n'
_space_group_name_H-M_alt        'R 3 c :R'
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_H-M   'R 3 c :R'
_cell_angle_alpha                89.614(3)
_cell_angle_beta                 89.614(3)
_cell_angle_gamma                89.614(3)
_cell_formula_units_Z            8
_cell_length_a                   8.1730(6)
_cell_length_b                   8.1730(6)
_cell_length_c                   8.1730(6)
_cell_measurement_temperature    9
_cell_volume                     545.90(7)
_refine_ls_R_factor_all          0.104
_cod_data_source_file            PbZr0_6Ti0_4O3_R3c_Amin_DC299_1560387.cif
_cod_data_source_block           Chateigner_1560387
_cod_original_cell_volume        545.9
_cod_original_sg_symbol_H-M      'R 3 c R'
_cod_original_formula_sum        'O3 Pb1 Ti0.4 Zr0.6'
_cod_database_code               1560398
High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge Transfer in Host-Guest Binding.
Han, Xue; Lu, Wanpeng; Chen, Yinlin; da Silva, Ivan; Li, Jiangnan; Lin, Longfei; Li, Weiyao; Sheveleva, Alena M.; Godfrey, Harry G. W.; Lu, Zhenzhong; Tuna, Floriana; McInnes, Eric J. L.; Cheng, Yongqiang; Daemen, Luke L.; McPherson, Laura J McCormick; Teat, Simon J.; Frogley, Mark D.; Rudić, Svemir; Manuel, Pascal; Ramirez-Cuesta, Anibal J; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 143 (2021) 3153–3161; doi:10.1021/jacs.0c11930

data_4135625
_publ_section_title
;
 High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge
 Transfer in Host-Guest Binding.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3153
_journal_page_last               3161
_journal_paper_doi               10.1021/jacs.0c11930
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety
'C8 H3.73 D0.28 O5 V, 0.182(D3 N), 0.306(N), 0.642(D), 0.275(H)'
_chemical_formula_sum            'C8 H4 D1.46 N0.49 O5 V'
_chemical_formula_weight         240.83
_chemical_name_mineral           MFM-300-V(III)_ND3loaded
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.135(5)
_cell_length_b                   15.135(5)
_cell_length_c                   12.033(4)
_cell_measurement_temperature    7
_cell_volume                     2756.4(16)
_diffrn_ambient_temperature      7
_diffrn_measurement_device_type  'WISH Diffractometer @ ISIS Neutron Facility'
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_exptl_crystal_density_diffrn    1.154
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        1.85248639
_pd_proc_ls_prof_wR_expected     0.319223283
_pd_proc_ls_prof_wR_factor       2.32085551
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   7.2703203
_refine_ls_R_factor_all          0.569811888
_refine_ls_shift/su_max          0.001
_cod_data_source_file            MFM-300-V(III)_ND3_loaded.cif
_cod_data_source_block           MFM-300-V(III)_ND3loaded
_cod_depositor_comments
'Adding full bibliography for 4135625--4135631.cif.'
_cod_original_cell_volume        2756(2)
_cod_original_sg_symbol_H-M      I4122
_cod_database_code               4135625
High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge Transfer in Host-Guest Binding.
Han, Xue; Lu, Wanpeng; Chen, Yinlin; da Silva, Ivan; Li, Jiangnan; Lin, Longfei; Li, Weiyao; Sheveleva, Alena M.; Godfrey, Harry G. W.; Lu, Zhenzhong; Tuna, Floriana; McInnes, Eric J. L.; Cheng, Yongqiang; Daemen, Luke L.; McPherson, Laura J McCormick; Teat, Simon J.; Frogley, Mark D.; Rudić, Svemir; Manuel, Pascal; Ramirez-Cuesta, Anibal J; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 143 (2021) 3153–3161; doi:10.1021/jacs.0c11930

data_4135626
_publ_section_title
;
 High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge
 Transfer in Host-Guest Binding.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3153
_journal_page_last               3161
_journal_paper_doi               10.1021/jacs.0c11930
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C8 H3 O5 V'
_chemical_formula_sum            'C8 H3 O5 V'
_chemical_formula_weight         230.04
_chemical_name_mineral           MFM-300-V(IV)_empty
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0246(9)
_cell_length_b                   15.0246(9)
_cell_length_c                   11.9519(7)
_cell_measurement_temperature    7
_cell_volume                     2698.0(3)
_diffrn_ambient_temperature      7
_diffrn_measurement_device_type  'WISH Diffractometer @ ISIS Neutron Facility'
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_exptl_crystal_density_diffrn    1.13269
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        1.44950347
_pd_proc_ls_prof_wR_expected     0.279506681
_pd_proc_ls_prof_wR_factor       1.82318277
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   6.52285937
_refine_ls_R_factor_all          0.480466191
_refine_ls_shift/su_max          0.001
_cod_data_source_file            MFM-300-V(IV)_Empty.cif
_cod_data_source_block           MFM-300-V(IV)_empty
_cod_depositor_comments
'Adding full bibliography for 4135625--4135631.cif.'
_cod_original_cell_volume        2698.0(4)
_cod_original_sg_symbol_H-M      I4122
_cod_database_code               4135626
High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge Transfer in Host-Guest Binding.
Han, Xue; Lu, Wanpeng; Chen, Yinlin; da Silva, Ivan; Li, Jiangnan; Lin, Longfei; Li, Weiyao; Sheveleva, Alena M.; Godfrey, Harry G. W.; Lu, Zhenzhong; Tuna, Floriana; McInnes, Eric J. L.; Cheng, Yongqiang; Daemen, Luke L.; McPherson, Laura J McCormick; Teat, Simon J.; Frogley, Mark D.; Rudić, Svemir; Manuel, Pascal; Ramirez-Cuesta, Anibal J; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 143 (2021) 3153–3161; doi:10.1021/jacs.0c11930

data_4135627
_publ_section_title
;
 High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge
 Transfer in Host-Guest Binding.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3153
_journal_page_last               3161
_journal_paper_doi               10.1021/jacs.0c11930
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C8 H4 O5 V'
_chemical_formula_sum            'C8 H4 O5 V'
_chemical_formula_weight         231.05
_chemical_name_mineral           MFM-300-V(III)_empty
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1215(16)
_cell_length_b                   15.1215(16)
_cell_length_c                   12.0683(13)
_cell_measurement_temperature    7
_cell_volume                     2759.5(5)
_diffrn_ambient_temperature      7
_diffrn_measurement_device_type  'WISH Diffractometer @ ISIS Neutron Facility'
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_exptl_crystal_density_diffrn    1.11240
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        1.75241636
_pd_proc_ls_prof_wR_expected     0.330342853
_pd_proc_ls_prof_wR_factor       2.04174335
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   6.18067965
_refine_ls_R_factor_all          0.801435905
_refine_ls_shift/su_max          0.001
_cod_data_source_file            MFM-300-V(III)_Empty.cif
_cod_data_source_block           MFM-300-V(III)_empty
_cod_depositor_comments
'Adding full bibliography for 4135625--4135631.cif.'
_cod_original_cell_volume        2759.5(7)
_cod_original_sg_symbol_H-M      I4122
_cod_database_code               4135627
High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge Transfer in Host-Guest Binding.
Han, Xue; Lu, Wanpeng; Chen, Yinlin; da Silva, Ivan; Li, Jiangnan; Lin, Longfei; Li, Weiyao; Sheveleva, Alena M.; Godfrey, Harry G. W.; Lu, Zhenzhong; Tuna, Floriana; McInnes, Eric J. L.; Cheng, Yongqiang; Daemen, Luke L.; McPherson, Laura J McCormick; Teat, Simon J.; Frogley, Mark D.; Rudić, Svemir; Manuel, Pascal; Ramirez-Cuesta, Anibal J; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 143 (2021) 3153–3161; doi:10.1021/jacs.0c11930

data_4135628
_publ_section_title
;
 High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge
 Transfer in Host-Guest Binding.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3153
_journal_page_last               3161
_journal_paper_doi               10.1021/jacs.0c11930
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C8 H4 O5 In'
_chemical_formula_sum            'C8 H4 In O5'
_chemical_formula_weight         294.93
_chemical_name_mineral           MFM-300-In_empty
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5056(2)
_cell_length_b                   15.5056(2)
_cell_length_c                   12.3390(2)
_cell_measurement_temperature    7
_cell_volume                     2966.59(7)
_diffrn_ambient_temperature      7
_diffrn_measurement_device_type  'WISH Diffractometer @ ISIS Neutron Facility'
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_exptl_crystal_density_diffrn    1.321
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        1.1027744
_pd_proc_ls_prof_wR_expected     0.414077482
_pd_proc_ls_prof_wR_factor       1.34522872
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.24873671
_refine_ls_R_factor_all          1.26279014
_refine_ls_shift/su_max          0.001
_cod_data_source_file            MFM-300-In_Empty.cif
_cod_data_source_block           MFM-300-In_empty
_cod_depositor_comments
'Adding full bibliography for 4135625--4135631.cif.'
_cod_original_cell_volume        2966.58(10)
_cod_original_sg_symbol_H-M      I4122
_cod_original_formula_sum        'C8 H4 O5 In'
_cod_database_code               4135628
High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge Transfer in Host-Guest Binding.
Han, Xue; Lu, Wanpeng; Chen, Yinlin; da Silva, Ivan; Li, Jiangnan; Lin, Longfei; Li, Weiyao; Sheveleva, Alena M.; Godfrey, Harry G. W.; Lu, Zhenzhong; Tuna, Floriana; McInnes, Eric J. L.; Cheng, Yongqiang; Daemen, Luke L.; McPherson, Laura J McCormick; Teat, Simon J.; Frogley, Mark D.; Rudić, Svemir; Manuel, Pascal; Ramirez-Cuesta, Anibal J; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 143 (2021) 3153–3161; doi:10.1021/jacs.0c11930

data_4135629
_publ_section_title
;
 High Ammonia Adsorption in MFM-300 Materials: Dynamics and Charge
 Transfer in Host-Guest Binding.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3153
_journal_page_last               3161
_journal_paper_doi               10.1021/jacs.0c11930
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety
'C8 H3 D0.31 O5 Fe, 1.232(D3 N), 1(N), 0.346(D3)'
_chemical_formula_sum            'C8 H3 D5.04 Fe N2.23 O5'
_chemical_formula_weight         276.36
_chemical_name_mineral           MFM-300-Fe_ND3loaded
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.102(2)
_cell_length_b                   15.102(2)
_cell_length_c                   11.9998(15)
_cell_measurement_temperature    7
_cell_volume                     2736.8(6)
_diffrn_ambient_temperature      7
_diffrn_measurement_device_type  'WISH Diffractometer @ ISIS Neutron Facility'
_diffrn_radiation_type           neutron
_diffrn_source                   'spallation source'
_exptl_crystal_density_diffrn    1.342
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        1.19490135
_pd_proc_ls_prof_wR_expected     0.531469891
_pd_proc_ls_prof_wR_factor       1.50752698
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.83652377
_refine_ls_R_factor_all          1.08245482
_refine_ls_shift/su_max          0.001
_cod_data_source_file            MFM-300-Fe_ND3_loaded.cif
_cod_data_source_block           MFM-300-Fe_ND3loaded
_cod_depositor_comments
'Adding full bibliography for 4135625--4135631.cif.'
_cod_original_cell_volume        2736.9(8)
_cod_original_sg_symbol_H-M      I4122
_cod_database_code               4135629