LMucko/crystallography-open-database huggingface dataset:
Synthesis, structure and physical properties of a mixed-valence iron diphosphate Fe3(P2O7)2 ; first example of trigonal prismatic Fe2+ with O2- ligands
Ijjaali, M.; Venturini, G.; Gerardin, R.; Malaman, B.; Gleitzer, C.; European Journal of Solid State and Inorganic Chemistry 28 (1991) 983–998; doi:

data_4030356
_publ_section_title
;
 Synthesis, structure and physical properties of a mixed-valence iron
 diphosphate Fe3(P2O7)2 ; first example of trigonal prismatic Fe2+ with
 O2- ligands
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              983
_journal_page_last               998
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'Fe3 O14 P4'
_chemical_formula_weight         515.43
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9500(7)
_cell_length_b                   12.235(2)
_cell_length_c                   10.174(1)
_cell_volume                     1114.1(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.55
_exptl_absorpt_coefficient_mu    2.186
_exptl_crystal_density_diffrn    3.073
_exptl_crystal_F_000             1000
_refine_ls_number_parameters     46
_refine_ls_number_reflns         538
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.036
_cod_data_source_file            EJSSIC-1991-28-983-998.cif
_cod_data_source_block           Fe3(P2O7)2
_cod_database_code               4030356
Powder neutron diffraction study of alkali-substituted cordierites with MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
Thomas, P.; Mercurio, D.; Mercurio, J. P.; Frit, B.; European Journal of Solid State and Inorganic Chemistry 28 (1991) 1011–1020; doi:

data_4030357
_publ_section_title
;
 Powder neutron diffraction study of alkali-substituted cordierites with
 MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1011
_journal_page_last               1020
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'Al4.25 K0.25 Mg2 O18 Si4.75'
_chemical_formula_weight         594.451
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7828(2)
_cell_length_b                   9.7828(2)
_cell_length_c                   9.3642(4)
_cell_volume                     776.12(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           white
_exptl_crystal_density_diffrn    2.544
_pd_proc_ls_prof_R_factor        0.0488
_cod_data_source_file            EJSSIC-1991-28-1011-1020-1.cif
_cod_data_source_block           cordierite-1
_cod_original_cell_volume        776.12(5)
_cod_database_code               4030357
Powder neutron diffraction study of alkali-substituted cordierites with MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
Thomas, P.; Mercurio, D.; Mercurio, J. P.; Frit, B.; European Journal of Solid State and Inorganic Chemistry 28 (1991) 1011–1020; doi:

data_4030358
_publ_section_title
;
 Powder neutron diffraction study of alkali-substituted cordierites with
 MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1011
_journal_page_last               1020
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'Al4.5 K0.5 Mg2 O18 Si4.5'
_chemical_formula_weight         603.95
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7958(2)
_cell_length_b                   9.7958(2)
_cell_length_c                   9.3800(3)
_cell_volume                     779.49(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           white
_exptl_crystal_density_diffrn    2.573
_pd_proc_ls_prof_R_factor        0.0401
_cod_data_source_file            EJSSIC-1991-28-1011-1020-2.cif
_cod_data_source_block           cordierite-2
_cod_original_cell_volume        779.50(5)
_cod_database_code               4030358
Powder neutron diffraction study of alkali-substituted cordierites with MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
Thomas, P.; Mercurio, D.; Mercurio, J. P.; Frit, B.; European Journal of Solid State and Inorganic Chemistry 28 (1991) 1011–1020; doi:

data_4030359
_publ_section_title
;
 Powder neutron diffraction study of alkali-substituted cordierites with
 MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1011
_journal_page_last               1020
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'Al5 K Mg2 O18 Si4'
_chemical_formula_weight         622.947
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.8001(1)
_cell_length_b                   9.8001(1)
_cell_length_c                   9.4105(2)
_cell_volume                     782.72(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           white
_exptl_crystal_density_diffrn    2.643
_pd_proc_ls_prof_R_factor        0.0498
_cod_data_source_file            EJSSIC-1991-28-1011-1020-3.cif
_cod_data_source_block           cordierite-3
_cod_original_cell_volume        782.72(3)
_cod_database_code               4030359
Powder neutron diffraction study of alkali-substituted cordierites with MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
Thomas, P.; Mercurio, D.; Mercurio, J. P.; Frit, B.; European Journal of Solid State and Inorganic Chemistry 28 (1991) 1011–1020; doi:

data_4030360
_publ_section_title
;
 Powder neutron diffraction study of alkali-substituted cordierites with
 MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1011
_journal_page_last               1020
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'Al4.25 Cs0.25 Mg2 O18 Si4.75'
_chemical_formula_weight         617.903
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7894(2)
_cell_length_b                   9.7894(2)
_cell_length_c                   9.3543(2)
_cell_volume                     776.34(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           white
_exptl_crystal_density_diffrn    2.643
_pd_proc_ls_prof_R_factor        0.0383
_cod_data_source_file            EJSSIC-1991-28-1011-1020-4.cif
_cod_data_source_block           cordierite-4
_cod_original_cell_volume        776.34(4)
_cod_database_code               4030360
Powder neutron diffraction study of alkali-substituted cordierites with MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
Thomas, P.; Mercurio, D.; Mercurio, J. P.; Frit, B.; European Journal of Solid State and Inorganic Chemistry 28 (1991) 1011–1020; doi:

data_4030361
_publ_section_title
;
 Powder neutron diffraction study of alkali-substituted cordierites with
 MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1011
_journal_page_last               1020
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'Al4.5 Cs0.5 Mg2 O18 Si4.5'
_chemical_formula_weight         650.853
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.8049(2)
_cell_length_b                   9.8049(2)
_cell_length_c                   9.3842(3)
_cell_volume                     781.29(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           white
_exptl_crystal_density_diffrn    2.767
_pd_proc_ls_prof_R_factor        0.0427
_cod_data_source_file            EJSSIC-1991-28-1011-1020-5.cif
_cod_data_source_block           cordierite-5
_cod_original_cell_volume        781.29(5)
_cod_database_code               4030361
Powder neutron diffraction study of alkali-substituted cordierites with MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
Thomas, P.; Mercurio, D.; Mercurio, J. P.; Frit, B.; European Journal of Solid State and Inorganic Chemistry 28 (1991) 1011–1020; doi:

data_4030362
_publ_section_title
;
 Powder neutron diffraction study of alkali-substituted cordierites with
 MxMg2Al4+xSi5-xO18 (M = K, Cs; 0<x<1) formula
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1011
_journal_page_last               1020
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'Al5 Cs Mg2 O18 Si4'
_chemical_formula_weight         716.754
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.8060(2)
_cell_length_b                   9.8060(2)
_cell_length_c                   9.4453(3)
_cell_volume                     786.56(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           white
_exptl_crystal_density_diffrn    3.033
_pd_proc_ls_prof_R_factor        0.0481
_cod_data_source_file            EJSSIC-1991-28-1011-1020-6.cif
_cod_data_source_block           cordierite-6
_cod_original_cell_volume        786.56(5)
_cod_database_code               4030362
CuTaN2, a copper (I)-tantalum (V)-nitride with delafossite structure
Zachwieja, U.; Jacobs, H.; European Journal of Solid State and Inorganic Chemistry 28 (1991) 1055–1062; doi:

data_4030363
_publ_section_title
;
 CuTaN2, a copper (I)-tantalum (V)-nitride with delafossite structure
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1055
_journal_page_last               1062
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'Cu N2 Ta'
_chemical_formula_weight         272.52
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   3.136(1)
_cell_length_b                   3.136(1)
_cell_length_c                   17.438(5)
_cell_volume                     148.52(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.542
_exptl_crystal_density_diffrn    9.141
_pd_proc_ls_prof_R_factor        0.0569
_pd_proc_ls_prof_wR_factor       0.0730
_refine_ls_number_parameters     6
_refine_ls_number_reflns         25
_refine_ls_R_I_factor            0.020
_cod_data_source_file            EJSSIC-1991-28-1055-1062.cif
_cod_data_source_block           CuTaN2
_cod_original_cell_volume        148.52(12)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4030363
The synthesis, structure and redox properties of the [Fe3(CO)9S]2- dianion
Zhigui, Z.; Lixin, W.; Hengbin, Z.; Ling, Y.; Yuguo, F.; European Journal of Solid State and Inorganic Chemistry 28 (1991) 1269–1276; doi:

data_4030364
_publ_section_title
;
 The synthesis, structure and redox properties of the [Fe3(CO)9S]2-
 dianion
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1269
_journal_page_last               1276
_journal_volume                  28
_journal_year                    1991
_chemical_formula_sum            'C41 H72 Fe3 N2 O9 S'
_chemical_formula_weight         936.615
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.89
_cell_angle_beta                 97.12
_cell_angle_gamma                108.07
_cell_formula_units_Z            2
_cell_length_a                   10.969(2)
_cell_length_b                   12.472(3)
_cell_length_c                   20.363(5)
_cell_volume                     2550.5(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.63
_exptl_crystal_F_000             498
_refine_ls_number_reflns         4634
_refine_ls_R_factor_gt           0.089
_refine_ls_wR_factor_gt          0.079
_cod_data_source_file            EJSSIC-1991-28-1269-1276.cif
_cod_data_source_block           '[Fe3(CO)9S]2-'
_cod_original_formula_sum        'C41 H72 Fe3 N2 O9 S1'
_cod_database_code               4030364
Li/Ag ratio dependent structure and upconversion photoluminescence of LixAg1-xYb0.99(MoO4)2:0.01Er(3+) phosphors.
Cheng, Fangrui; Xia, Zhiguo; Jing, Xiping; Wang, Ziyuan; Physical chemistry chemical physics : PCCP 17 (2015) 3689–3696; doi:10.1039/c4cp03950e

data_7219138
_publ_section_title
;
 Li/Ag ratio dependent structure and upconversion photoluminescence of
 LixAg1-xYb0.99(MoO4)2:0.01Er(3+) phosphors.
;
_journal_issue                   5
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3689
_journal_page_last               3696
_journal_paper_doi               10.1039/c4cp03950e
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'Ag Er0.02 Li Mo4 O16 Yb1.98'
_chemical_formula_sum            'Ag Er0.02 Li Mo4 O16 Yb1.98'
_chemical_formula_weight         1100.53
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.151716(65)
_cell_length_b                   5.151716(65)
_cell_length_c                   11.26442(16)
_cell_measurement_temperature    300
_cell_volume                     298.960(7)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
Rigaku D/max-rB
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    74.720
_exptl_crystal_density_diffrn    6.11276(18)
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no correction
;
_pd_proc_ls_profile_function     TCHZ
_pd_proc_ls_prof_R_factor        3.931
_pd_proc_ls_prof_wR_expected     2.635
_pd_proc_ls_prof_wR_factor       5.251
_pd_proc_number_of_points        5750
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.993
_refine_ls_R_I_factor            0.91
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c4cp03950e1.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7219138.cif.'
_cod_original_cell_volume        298.9595(87)
_cod_original_sg_symbol_Hall
;
I -4
;
_cod_original_sg_symbol_H-M      I-4
_cod_original_formula_sum
;
Ag Er0.02 Li Mo4 O16 Yb1.98
;
_cod_database_code               7219138
Hybrid Inorganic-Organic Materials with an Optoelectronically Active Aromatic Cation: (C7H7)2SnI6 and C7H7PbI3.
Maughan, Annalise E.; Kurzman, Joshua A.; Neilson, James R.; Inorganic chemistry 54 (2015) 370–378; doi:10.1021/ic5025795

data_4341975
_publ_section_title
;
 Hybrid Inorganic-Organic Materials with an Optoelectronically Active
 Aromatic Cation: (C7H7)2SnI6 and C7H7PbI3.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              370
_journal_page_last               378
_journal_paper_doi               10.1021/ic5025795
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C7 I3 Pb'
_chemical_formula_weight         671.97
_chemical_name_common            'Tropylium lead iodide'
_chemical_name_systematic        'Cycloheptatrienyl lead triiodide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.05443(2)
_cell_length_b                   11.18714(3)
_cell_length_c                   14.71927(5)
_cell_measurement_temperature    300
_cell_volume                     1326.295(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.413674
_diffrn_radiation_wavelength_details
'High resolution synchrotron, 11-BM, APS, ANL'
_exptl_crystal_density_diffrn    3.365
_pd_proc_ls_prof_R_factor        0.0858
_pd_proc_ls_prof_wR_expected     0.0563
_pd_proc_ls_prof_wR_factor       0.1023
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     6
_refine_ls_R_Fsqd_factor         0.11565
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic5025795_si_003.cif
_cod_data_source_block           C7H7PbI3_Pnma
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_geom_bond_publ_flag' value 'N' changed to 'n'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (15
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (17
times).

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341974--4341975.cif.
;
_cod_database_code               4341975
On the crystal structure of the new perovskite Na4BaxFe4-xF12 (x=0.84(1))
Darriet, J.; Ducau, M.; Tressaud, A.; European Journal of Solid State and Inorganic Chemistry 29 (1992) 395–398; doi:

data_4030419
_publ_section_title
;
 On the crystal structure of the new perovskite Na4BaxFe4-xF12 (x=0.84(1))
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              395
_journal_page_last               398
_journal_volume                  29
_journal_year                    1992
_chemical_formula_sum            'Ba0.84 F12 Fe3.16 Na4'
_chemical_formula_weight         611.765
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.075(2)
_cell_length_b                   8.075(2)
_cell_length_c                   8.075(2)
_cell_volume                     526.5(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.680
_exptl_crystal_density_diffrn    3.859
_exptl_crystal_F_000             562
_refine_ls_number_parameters     14
_refine_ls_number_reflns         152
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_gt          0.0247
_cod_data_source_file            EJSSIC-1992-29-395-398.cif
_cod_data_source_block           Na4BaxFe4_xF12
_cod_original_cell_volume        526.5(4)
_cod_database_code               4030419