LMucko/crystallography-open-database huggingface dataset:
A Dinitrato(diphenylphenanthroline)palladium(II) Complex
Tornroos, Karl W.; Acta Crystallographica Section C 51 (1995) 238–242; doi:

data_2010422
_publ_section_title
;
A Dinitrato(diphenylphenanthroline)palladium(II) Complex
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              238
_journal_page_last               242
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C26 H22 N4 O7 Pd1 S1'
_chemical_formula_sum            'C26 H22 N4 O7 Pd S'
_chemical_formula_weight         640.94
_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'
_cell_angle_alpha                72.470(10)
_cell_angle_beta                 84.540(10)
_cell_angle_gamma                69.540(10)
_cell_formula_units_Z            2
_cell_length_a                   8.785(2)
_cell_length_b                   11.233(2)
_cell_length_c                   14.555(3)
_cell_measurement_temperature    153.0(10)
_cell_volume                     1283.1(5)
_exptl_crystal_density_diffrn    1.659
_refine_ls_R_factor_obs          0.0329
_refine_ls_wR_factor_obs         0.0757
_cod_original_formula_sum        'C26 H22 N4 O7 Pd1 S1'
_cod_database_code               2010422
_cod_duplicate_entry 2003183
Quitenine Ethyl Ester
Lewinski, Krzysztof; Nitek, Wojciech; Oleksyn, Barbara J.; Stec, Boguslaw; Acta Crystallographica Section C 51 (1995) 282–285; doi:

data_2010423
_publ_section_title
;
Quitenine Ethyl Ester
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              282
_journal_page_last               285
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C21 H26 N2 O4'
_chemical_formula_sum            'C21 H26 N2 O4'
_chemical_formula_weight         370.44
_chemical_name_common            'quitenine ethyl ester'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3250(10)
_cell_length_b                   11.474(2)
_cell_length_c                   17.418(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1863.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.320
_refine_ls_R_factor_obs          0.0335
_refine_ls_wR_factor_obs         0.0914
_cod_database_code               2010423
Oxime of 1-Methyl-3-trifluoroacetylpyrrolidin-2-one
Tinant, Bernard; Declercq, Jean-Paul; Bouillon, Jean-Philippe; Acta Crystallographica Section C 51 (1995) 270–272; doi:

data_2010424
_publ_section_title
;
Oxime of 1-Methyl-3-trifluoroacetylpyrrolidin-2-one
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              270
_journal_page_last               272
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H9 F3 N2 O2'
_chemical_formula_sum            'C7 H9 F3 N2 O2'
_chemical_formula_weight         210.16
_chemical_melting_point          130
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.78(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.685(3)
_cell_length_b                   7.128(2)
_cell_length_c                   13.572(4)
_cell_measurement_temperature    293(2)
_cell_volume                     923.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.512
_refine_ls_R_factor_obs          0.073
_refine_ls_wR_factor_obs         0.230
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2010424
N-Acetylglycyl-L-alaninamide and N-Acetyl-L-alanyl-L-alaninamide
Puliti, Raffaella; Mattia, Carlo Andrea; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 336–339; doi:10.1107/s0108270194008577

data_2010431
_publ_section_title
;
 N-Acetylglycyl-L-alaninamide and N-Acetyl-L-alanyl-L-alaninamide
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           AS1117
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              336
_journal_page_last               339
_journal_paper_doi               10.1107/s0108270194008577
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H13 N3 O3'
_chemical_formula_sum            'C7 H13 N3 O3'
_chemical_formula_weight         187.20
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 96.12(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.189(3)
_cell_length_b                   5.0470(10)
_cell_length_c                   11.305(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      22
_cell_volume                     464.6(5)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.850
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'flattened prism'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       8.4E-6(6)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.03
_refine_ls_wR_factor_obs         0.033
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-17

 Marked entry as a duplicate of entry 2003186.
 Copied multiple data items from entry 2003186.

 Antanas Vaitkus,
 2019-09-17
;
_cod_duplicate_entry             2003186
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010431
N-γ-L-Glutamyl-β-cyano-L-alanine, an Antinutritional Factor ex Vicia sativa L., as its Ammonium Salt
Delaere, Ian M.; Tate, Max E.; Jones, Graham P.; Tiekink, Edward R. T.; Acta Crystallographica Section C 51 (1995) 289–291; doi:10.1107/S0108270194009443

data_2010436
_publ_section_title
;
 N-\g-L-Glutamyl-\b-cyano-L-alanine, an Antinutritional Factor
 ex Vicia sativa L., as its Ammonium Salt
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              289
_journal_page_last               291
_journal_paper_doi               10.1107/S0108270194009443
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H12 N3 O5 1-, N H4 1+'
_chemical_formula_sum            'C9 H16 N4 O5'
_chemical_formula_weight         261.3
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.49(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.347(8)
_cell_length_b                   4.772(7)
_cell_length_c                   12.967(5)
_cell_measurement_temperature    23.0
_cell_volume                     578.3(8)
_diffrn_ambient_temperature      290
_exptl_crystal_density_diffrn    1.500
_refine_ls_R_factor_obs          0.060
_refine_ls_wR_factor_obs         0.054
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010436
_cod_duplicate_entry 2003189
(1β,5α,6β)-10,10-(1,2-Ethylenedioxy)-1,5-di-methylbicyclo [4.4.0]decan-4-one
Park, Kwangyong; Swenson, Dale C.; Scott, William J.; Wiemer, David F.; Acta Crystallographica Section C 51 (1995) 268–270; doi:

data_2010442
_publ_section_title
;
(1\b,5\a,6\b)-10,10-(1,2-Ethylenedioxy)-1,5-di-methylbicyclo [4.4.0]decan-4-one
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              268
_journal_page_last               270
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H22 O3'
_chemical_formula_sum            'C14 H22 O3'
_chemical_formula_weight         238.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8890(10)
_cell_length_b                   19.490(3)
_cell_length_c                   8.5590(10)
_cell_measurement_temperature    295
_cell_volume                     1288.7(6)
_exptl_crystal_density_diffrn    1.23
_refine_ls_R_factor_obs          0.046
_refine_ls_wR_factor_obs         0.072
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010442
_cod_duplicate_entry 2003192
cis-6-Methoxycarbonyl-2,10-dioxa-1-phosphabicyclo[4.4.0]decane 1-Oxide
Lane, Thomas M.; Rodriguez, Oscar P.; Sommese, Anthony G.; Cremer, Sheldon E.; Bennett, Dennis W.; Acta Crystallographica Section C 51 (1995) 251–253; doi:

data_2010443
_publ_section_title
;
cis-6-Methoxycarbonyl-2,10-dioxa-1-phosphabicyclo[4.4.0]decane
1-Oxide
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              251
_journal_page_last               253
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H15 O5 P'
_chemical_formula_sum            'C9 H15 O5 P'
_chemical_formula_weight         234.12
_chemical_melting_point          .124E-122
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.377(4)
_cell_length_b                   8.297(2)
_cell_length_c                   9.994(2)
_cell_measurement_temperature    298
_cell_volume                     2187.2(8)
_exptl_crystal_density_diffrn    1.422
_refine_ls_R_factor_obs          0.034
_refine_ls_wR_factor_obs         0.055
_cod_database_code               2010443
_cod_duplicate_entry 2003193
Strontium Dibromide Hexahydrate
Abrahams, Isaac; Vordemvenne, Elke; Acta Crystallographica Section C 51 (1995) 183–185; doi:

data_2010444
_publ_section_title
;
Strontium Dibromide Hexahydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              183
_journal_page_last               185
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'Sr Br2 , 6H2 O'
_chemical_formula_sum            'Br2 H12 O6 Sr'
_chemical_formula_weight         355.54
_chemical_name_common            'strontium dibromide hexahydrate '
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   8.204(3)
_cell_length_b                   8.204(3)
_cell_length_c                   4.1590(10)
_cell_measurement_temperature    291(2)
_cell_volume                     242.42(14)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    2.435
_refine_ls_R_factor_obs          0.0294
_refine_ls_wR_factor_obs         0.0750
_cod_depositor_comments
;

    Replacing symmetry operator 'x, 1+y, -z' -> 'y, x, -z' because:

    a) Old symmetry operators constituted 'P -6 2 m' spacegroup, which is
       different from the one that is specified by publication authors;

    b) Reconstruction of cell contents using old symmetry operators
       resulted in steric clashes;

    c) 'y, x, -z' is symmetry operator of 'P 3 2 1' spacegroup and is
       missing in _symmetry_equiv_pos_as_xyz loop;

    d) After the replacement the contents of reconstructed cell matches
       formula 'Br2 H12 O6 Sr', which is given by publication authors.

    Andrius Merkys
    2014-06-18

;
_cod_original_formula_sum        'H12 Br2 O6 Sr'
_cod_database_code               2010444
Lithium Berylloarsenate Hydrate, LiBeAsO~4~.H~2~O
Harrison, William T. A.; Gier, Thurman E.; Stucky, Galen D.; Acta Crystallographica Section C 51 (1995) 181–183; doi:

data_2010445
_publ_section_title
;
Lithium Berylloarsenate Hydrate, LiBeAsO~4~.H~2~O
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              181
_journal_page_last               183
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     Li(BeAsO~4~).H~2~O
_chemical_formula_sum            'As Be H2 Li O5'
_chemical_formula_weight         172.89
_chemical_name_common            'Lithium Berylloarsenate Hydrate Li-A type'
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0416(4)
_cell_length_b                   8.0285(3)
_cell_length_c                   4.8553(2)
_cell_measurement_temperature    298(2)
_cell_volume                     391.43(4)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    2.934
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_formula_sum        'H2 As1 Be1 Li1 O5'
_cod_database_code               2010445
_cod_duplicate_entry 2003195
2'-Carbamate Taxol
Gao, Q.; Golik, J.; Acta Crystallographica Section C 51 (1995) 295–298; doi:10.1107/S0108270194005317

data_2010448
_publ_section_title
;
 2'-Carbamate Taxol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              295
_journal_page_last               298
_journal_paper_doi               10.1107/S0108270194005317
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C48 H52 N2 O15'
_chemical_formula_sum            'C48 H52 N2 O15'
_chemical_formula_weight         896.943
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   19.8740(10)
_cell_length_b                   23.935(2)
_cell_length_c                   9.4960(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      35.48
_cell_measurement_theta_min      13.73
_cell_volume                     4517.1(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4790
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        17
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.78
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       'fragment cut from a large thick plate'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     586
_refine_ls_number_reflns         4104
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          4104
_reflns_number_total             4790
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cr1123.cif
_cod_data_source_block           cr1123_structure_1_of_1
_cod_original_cell_volume        4517.1(5)
_cod_database_code               2010448
Novel N-Acyl α-Azidopyrrolidines (N-Acyliminium-Ion Precursors)
Lynch, Vincent M.; Hulme, Christopher; Magnus, Philip; Davis, Brian E.; Acta Crystallographica Section C 51 (1995) 262–265; doi:

data_2010451
_publ_section_title
;
Novel N-Acyl \a-Azidopyrrolidines (N-Acyliminium-Ion Precursors)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              262
_journal_page_last               265
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H17 N5 O'
_chemical_formula_sum            'C17 H17 N5 O'
_chemical_formula_weight         307.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.30(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.026(4)
_cell_length_b                   9.230(3)
_cell_length_c                   16.943(7)
_cell_measurement_temperature    173.0(10)
_cell_volume                     1555.2(10)
_diffrn_ambient_temperature      173.0(10)
_exptl_crystal_density_diffrn    1.31
_refine_ls_R_factor_obs          0.0489
_refine_ls_wR_factor_obs         0.0499
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H17 N5 O1'
_cod_database_code               2010451
_cod_duplicate_entry 2003196
Novel N-Acyl α-Azidopyrrolidines (N-Acyliminium-Ion Precursors)
Lynch, Vincent M.; Hulme, Christopher; Magnus, Philip; Davis, Brian E.; Acta Crystallographica Section C 51 (1995) 262–265; doi:

data_2010452
_publ_section_title
;
Novel N-Acyl \a-Azidopyrrolidines (N-Acyliminium-Ion Precursors)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              262
_journal_page_last               265
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H17 N7 O4'
_chemical_formula_sum            'C14 H17 N7 O4'
_chemical_formula_weight         347.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 119.770(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.198(2)
_cell_length_b                   18.087(3)
_cell_length_c                   10.232(2)
_cell_measurement_temperature    173.0(10)
_cell_volume                     1638.2(6)
_diffrn_ambient_temperature      173.0(10)
_exptl_crystal_density_diffrn    1.41
_refine_ls_R_factor_obs          0.0400
_refine_ls_wR_factor_obs         0.0411
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               2010452
_cod_duplicate_entry 2003197
FeAl~3~Si~2~
Gueneau, C.; Servant, C.; d'Yvoire, F.; Rodier, N.; Acta Crystallographica Section C 51 (1995) 177–179; doi:

data_2010454
_publ_section_title
;
FeAl~3~Si~2~
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              177
_journal_page_last               179
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Al2.7 Fe Si2.3'
_chemical_formula_weight         193.28
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0610(10)
_cell_length_b                   6.0610(10)
_cell_length_c                   9.5250(10)
_cell_measurement_temperature    294
_cell_volume                     349.90(10)
_exptl_crystal_density_diffrn    3.67
_refine_ls_R_factor_obs          0.014
_refine_ls_wR_factor_obs         0.020
_cod_depositor_comments
;

Added _atom_site_occupancy to
the atoms loop to complete the structure as from the reference 

Luca Lutterotti  3/5/2013
;
_cod_original_formula_sum        'Fe Al2.7 Si2.3'
_cod_database_code               2010454