LMucko/crystallography-open-database huggingface dataset:
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000070
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.64(13)
_cell_length_b                   8.907(3)
_cell_length_c                   6.621(6)
_cell_measurement_temperature    295(2)
_cell_volume                     1276(8)
_diffrn_ambient_pressure         4840000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1876
_cod_database_code               3000070
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000071
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.631(7)
_cell_length_b                   8.8833(13)
_cell_length_c                   6.6067(5)
_cell_measurement_temperature    295(2)
_cell_volume                     1269.5(5)
_diffrn_ambient_pressure         5380000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1259
_cod_database_code               3000071
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000072
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.61(2)
_cell_length_b                   8.864(2)
_cell_length_c                   6.5911(13)
_cell_measurement_temperature    295(2)
_cell_volume                     1262.5(12)
_diffrn_ambient_pressure         5550000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1168
_cod_database_code               3000072
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000073
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.183(13)
_cell_length_b                   8.7794(7)
_cell_length_c                   6.5530(5)
_cell_measurement_temperature    295(2)
_cell_volume                     1218.7(8)
_diffrn_ambient_pressure         8290000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4859
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1383
_cod_database_code               3000073
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000074
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.092(16)
_cell_length_b                   8.7772(9)
_cell_length_c                   6.5461(6)
_cell_measurement_temperature    295(2)
_cell_volume                     1211.9(9)
_diffrn_ambient_pressure         8600000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4859
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1630
_cod_database_code               3000074
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000075
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.023(14)
_cell_length_b                   8.7747(7)
_cell_length_c                   6.5491(5)
_cell_measurement_temperature    295(2)
_cell_volume                     1208.1(8)
_diffrn_ambient_pressure         8770000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4859
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1562
_cod_database_code               3000075
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000076
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.025(19)
_cell_length_b                   8.7621(10)
_cell_length_c                   6.5392(6)
_cell_measurement_temperature    295(2)
_cell_volume                     1204.7(11)
_diffrn_ambient_pressure         9000000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4859
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1402
_cod_database_code               3000076
_cod_hold_until_date             2017-05-30
Hydrothermal syntheses and structures of bimetallic organoarsonate compounds of the Cu(II)-imine/VxOy/RAsO(3n)- family
Tiffany M. Smith; Adam Lau; Jon Zubieta; Inorganica Chimica Acta  (2014) 296–301; doi:10.1016/j.ica.2013.09.046

data_1543608
_publ_section_title
;
 Hydrothermal syntheses and structures of bimetallic organoarsonate
 compounds of the Cu(II)-imine/VxOy/RAsO(3n)- family
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              296
_journal_page_last               301
_journal_paper_doi               10.1016/j.ica.2013.09.046
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C24 H19 As2 Cu N2 O8 V'
_chemical_formula_weight         727.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.5000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5678(10)
_cell_length_b                   14.6474(12)
_cell_length_c                   13.8216(11)
_cell_volume                     2484.0(3)
_diffrn_ambient_temperature      90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.93
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_F_000             1436
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4711
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0457
_cod_data_source_file            ICA-2014-409B-296-301-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.046' was
changed to '10.1016/j.ica.2013.09.046'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1543608
Hydrothermal syntheses and structures of bimetallic organoarsonate compounds of the Cu(II)-imine/VxOy/RAsO(3n)- family
Tiffany M. Smith; Adam Lau; Jon Zubieta; Inorganica Chimica Acta  (2014) 296–301; doi:10.1016/j.ica.2013.09.046

data_1543609
_publ_section_title
;
 Hydrothermal syntheses and structures of bimetallic organoarsonate
 compounds of the Cu(II)-imine/VxOy/RAsO(3n)- family
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              296
_journal_page_last               301
_journal_paper_doi               10.1016/j.ica.2013.09.046
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C44 H37 As4 Cu2 N4 O18 V3'
_chemical_formula_weight         1489.35
_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                90.743(3)
_cell_angle_beta                 97.993(3)
_cell_angle_gamma                112.527(3)
_cell_formula_units_Z            2
_cell_length_a                   12.031(2)
_cell_length_b                   12.169(2)
_cell_length_c                   18.278(3)
_cell_volume                     2441.4(7)
_diffrn_ambient_temperature      90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.181
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_F_000             1464
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8550
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0563
_cod_data_source_file            ICA-2014-409B-296-301-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.046' was
changed to '10.1016/j.ica.2013.09.046'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        2441.4(8)
_cod_database_code               1543609
The crystal structure of monoclinic Ag5Cu3(PO4)2[(PO4)H(PO4)] and its relationship to the triclinic sodium analogue
Effenberger, H; Pertlik, F.; Zeitschrift fur Kristallographie 194 (1991) 207–219; doi:10.1524/zkri.1991.194.14.207

data_8104521
_publ_section_title
;
 The crystal structure of monoclinic Ag5Cu3(PO4)2[(PO4)H(PO4)] and its
 relationship to the triclinic sodium analogue
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              207
_journal_page_last               219
_journal_paper_doi               10.1524/zkri.1991.194.14.207
_journal_volume                  194
_journal_year                    1991
_chemical_formula_sum            'Ag5 Cu3 H O16 P4'
_chemical_formula_weight         1110.89
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.66(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.725(6)
_cell_length_b                   5.162(2)
_cell_length_c                   18.584(6)
_cell_volume                     1381.5(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    12.016
_exptl_crystal_density_diffrn    5.341
_exptl_crystal_F_000             2044
_refine_ls_goodness_of_fit_ref   2.05
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3048
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            Z-Krist-1991-194-207-219.cif
_cod_data_source_block           Ag5Cu3
_cod_depositor_comments
;
H atom not located, supposed to be at the middle of the
O(23)-O(24) bridge

The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1524/zkri.1991.194.14.207' was changed to
'10.1524/zkri.1991.194.14.207'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H Ag5 Cu3 O16 P4'
_cod_database_code               8104521
Effects of Mg and Si ions on the symmetry of delta-AlOOH
Komatsu, K.; Sano-Furukawa, A.; Kagi, H.; Physics and Chemistry of Minerals 38 (2011) 727–733; doi:

data_1544547
_publ_section_title
;
 Effects of Mg and Si ions on the symmetry of delta-AlOOH
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              727
_journal_page_last               733
_journal_volume                  38
_journal_year                    2011
_chemical_formula_sum            'Al H O2'
_chemical_name_common            'AlOOH delta phase'
_chemical_name_mineral           delta-AlOOH
_space_group_IT_number           31
_space_group_name_H-M_alt        'P 21 n m'
_symmetry_space_group_name_Hall  'P -2 2ac'
_symmetry_space_group_name_H-M   'P 21 n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.71247(4)
_cell_length_b                   4.22417(4)
_cell_length_c                   2.83203(2)
_cell_volume                     56.3752(8)
_cod_data_source_file            AlOOH-delta-P21nm-Komatsu2011.cif
_cod_data_source_block           delta-AlOOH
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               1544547
Elastic properties of eta carbide (η-Fe2C) from ab initio calculations: application to cryogenically treated gear steel
Oila, Adrian; Lung, Chi; Bull, Steve; Journal of Materials Science 49 (2013) 2383–; doi:10.1007/s10853-013-7942-0

data_1543664
_publ_contact_author
;
 Adrian Oila
 Newcastle University
 Newcastle upon Tyne
 NE17RU
 United Kingdom
;
_publ_contact_author_email       Adrian.Oila@newcastle.ac.uk
_publ_section_title
;
 Elastic properties of eta carbide (\h-Fe2C) from ab initio calculations:
 application to cryogenically treated gear steel
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Science'
_journal_page_first              2383
_journal_paper_doi               10.1007/s10853-013-7942-0
_journal_volume                  49
_journal_year                    2013
_chemical_formula_analytical     'C Fe2'
_chemical_formula_iupac          'C Fe2'
_chemical_formula_moiety         'C Fe2'
_chemical_formula_structural     'C Fe2'
_chemical_formula_sum            'C Fe2'
_chemical_formula_weight         123.71
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.72200
_cell_length_b                   4.27100
_cell_length_c                   2.83500
_cell_volume                     57.175
_cod_data_source_file            eta-Fe2C.cif
_cod_data_source_block           global
_cod_database_code               1543664
Sritharan; To be published in CrystEngComm  () –; doi:

data_3000077
_journal_name_full               'To be published in  CrystEngComm'
_chemical_formula_sum            'C8 H8 O3'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.1250(10)
_cell_angle_gamma                90
_cell_length_a                   13.5871(6)
_cell_length_b                   16.9298(7)
_cell_length_c                   11.0260(5)
_cell_measurement_temperature    296(2)
_cell_volume                     2193.71(17)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0959
_cod_database_code               3000077
_cod_hold_until_date             2016-12-14
Sritharan; To be published in CrystEngComm  () –; doi:

data_3000078
_journal_name_full               'To be published in CrystEngComm'
_chemical_formula_sum            'C8 H8 O3'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.1900(10)
_cell_angle_gamma                90
_cell_length_a                   13.6020(8)
_cell_length_b                   16.9266(10)
_cell_length_c                   11.0355(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2196.1(3)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0973
_cod_database_code               3000078
_cod_hold_until_date             2016-12-14
Atomistic simulation of Fe-C austenite
Oila, Adrian; Bull, Steve; Computational Materials Science 45 (2009) 235–239; doi:10.1016/j.commatsci.2008.09.013

data_1543665
_publ_contact_author
;
 Adrian Oila
 Newcastle University
 Newcastle upon Tyne
 NE17RU
 United Kingdom
;
_publ_contact_author_email       Adrian.Oila@newcastle.ac.uk
_publ_section_title
;
 Atomistic simulation of Fe-C austenite
;
_journal_issue                   2
_journal_name_full               'Computational Materials Science'
_journal_page_first              235
_journal_page_last               239
_journal_paper_doi               10.1016/j.commatsci.2008.09.013
_journal_volume                  45
_journal_year                    2009
_chemical_formula_analytical     'C Fe125'
_chemical_formula_iupac          'C Fe125'
_chemical_formula_moiety         'C Fe125'
_chemical_formula_structural     'C Fe125'
_chemical_formula_sum            'C Fe125'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            11
_cell_length_a                   18.46280
_cell_length_b                   18.46280
_cell_length_c                   18.46280
_cell_volume                     6293.507
_exptl_crystal_density_diffrn    7.380822
_cod_data_source_file            Fe125C.cif
_cod_data_source_block           global
_cod_original_cell_volume        6293.480701
_cod_database_code               1543665
Atomistic simulation of Fe-C austenite
Oila, Adrian; Bull, Steve; Computational Materials Science 45 (2009) 235–239; doi:10.1016/j.commatsci.2008.09.013

data_1543666
_publ_contact_author
;
 Adrian Oila
 Newcastle University
 Newcastle upon Tyne
 NE17RU
 United Kingdom
;
_publ_contact_author_email       Adrian.Oila@newcastle.ac.uk
_publ_section_title
;
 Atomistic simulation of Fe-C austenite
;
_journal_issue                   2
_journal_name_full               'Computational Materials Science'
_journal_page_first              235
_journal_page_last               239
_journal_paper_doi               10.1016/j.commatsci.2008.09.013
_journal_volume                  45
_journal_year                    2009
_chemical_formula_analytical     'C7 Fe125'
_chemical_formula_iupac          'C7 Fe125'
_chemical_formula_moiety         'C7 Fe125'
_chemical_formula_structural     'C7 Fe125'
_chemical_formula_sum            'C7 Fe125'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   18.48720
_cell_length_b                   18.48720
_cell_length_c                   18.48720
_cell_volume                     6318.492
_exptl_crystal_density_diffrn    7.427387
_cod_data_source_file            Fe125C7.cif
_cod_data_source_block           global
_cod_original_cell_volume        6318.467349
_cod_database_code               1543666