LMucko/crystallography-open-database huggingface dataset:
Discovery of a New System Exhibiting Abundant Polymorphism:m-Aminobenzoic Acid
Williams, P. Andrew; Hughes, Colan E.; Lim, Gin Keat; Kariuki, Benson M.; Harris, Kenneth D. M.; Crystal Growth & Design 12 (2012) 3104–; doi:10.1021/cg3003178

data_4506227
_publ_section_title
;
 Discovery of a New System Exhibiting Abundant Polymorphism:m-Aminobenzoic
 Acid
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3104
_journal_paper_doi               10.1021/cg3003178
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C7 H7 N O2'
_chemical_formula_weight         137.14
_chemical_name_systematic        ' ?'
_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                90.0
_cell_angle_beta                 95.2119(21)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.7870(7)
_cell_length_b                   4.95659(18)
_cell_length_c                   9.0814(4)
_cell_volume                     662.85(5)
_pd_block_id                     2012-02-23T16:28|MV_phase1|||
_pd_phase_name                   'mABA V'
_cod_data_source_file            cg3003178_si_003.cif
_cod_data_source_block           MV_phase_1
_cod_original_cell_volume        662.85(7)
_cod_original_formula_sum        'C7 H7.00 N1.00 O2.00'
_cod_database_code               4506227
Light-induced spin-crossover magnet.
Ohkoshi, Shin-Ichi; Imoto, Kenta; Tsunobuchi, Yoshihide; Takano, Shinjiro; Tokoro, Hiroko; Nature chemistry 3 (2011) 564–569; doi:10.1038/nchem.1067

data_1507947
_publ_section_title
;
 Light-induced spin-crossover magnet.
;
_journal_issue                   7
_journal_name_full               'Nature chemistry'
_journal_page_first              564
_journal_page_last               569
_journal_paper_doi               10.1038/nchem.1067
_journal_volume                  3
_journal_year                    2011
_chemical_formula_moiety         'C56 Fe2 N24 Nb O10 '
_chemical_formula_sum            'C56 Fe2 N24 Nb O10'
_chemical_formula_weight         1373.37
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.2001(4)
_cell_length_b                   20.2001(4)
_cell_length_c                   14.9565(5)
_cell_volume                     6102.9(3)
_computing_cell_refinement       RIETAN-FP
_computing_data_collection       RIETAN-FP
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293
_diffrn_detector                 'scintillation counter'
_diffrn_measurement_device_type  'Rigaku RINT2100'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_diffrn_source                   'Sealed tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    1.495
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  green
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        70.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        2476
_pd_meas_scan_method             step
_pd_phase_name                   FeNb4oxm
_pd_proc_ls_prof_R_factor        0.015
_pd_proc_ls_prof_wR_expected     0.009
_pd_proc_ls_prof_wR_factor       0.020
_refine_ls_goodness_of_fit_all   2.23
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     94
_refine_ls_R_I_factor            0.025
_refine_ls_shift/su_max          4.53E-04
_cod_data_source_file            nchem.1067-s3.cif
_cod_data_source_block           RIETAN_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C56 Fe2 N24 Nb O10 '
_cod_database_code               1507947
Eu2+ luminescence from 5 different crystallographic sites in a novel red phosphor, Ca15Si20O10N30:Eu2+
Park, Woon Bae; Singh, Satendra Pal; Yoon, Chulsoo; Sohn, Kee-Sun; Journal of Materials Chemistry 22 (2012) 14068–; doi:10.1039/c2jm32032k

data_7208154
_publ_section_title
;
 Eu2+ luminescence from 5 different crystallographic sites in a novel red
 phosphor, Ca15Si20O10N30:Eu2+
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              14068
_journal_paper_doi               10.1039/c2jm32032k
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'Ca15 N30 O10 Si20'
_chemical_formula_weight         1743.099
_chemical_name_systematic        ' ?'
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.48852(16)
_cell_length_b                   15.48852(16)
_cell_length_c                   15.48852(16)
_cell_measurement_temperature    298
_cell_volume                     3715.61(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector_type            ' Panalytical XPert Pro MRD'
_diffrn_measurement_device_type  'Panalytical X'Pert Pro MRD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    3.115
_pd_char_colour                  Orange
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.016711
_pd_meas_2theta_range_max        119.98322
_pd_meas_2theta_range_min        10.00636
_pd_meas_number_of_points        6582
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.016711
_pd_proc_2theta_range_max        119.8636
_pd_proc_2theta_range_min        9.8867
_pd_proc_ls_prof_R_factor        4.5926
_pd_proc_ls_prof_wR_expected     3.9577
_pd_proc_ls_prof_wR_factor       5.9665
_pd_proc_wavelength              1.540530
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.4607
_cod_data_source_file            c2jm32032k.txt
_cod_data_source_block           Ca15Si20N30O10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7208154
_pd_proc_ls_prof_cr_factor       11.6688
_pd_proc_ls_prof_cwr_factor      12.1705
_pd_proc_ls_prof_cwr_expected    8.0730
_pd_proc_ls_prof_chi2            2.2727
_pd_proc_ls_prof_echi2           2.2736
Sorption-Desorption Behavior of Bispyrazolato-Copper(II) 1D Coordination Polymers
Augusto Cingolani; Simona Galli; Norberto Masciocchi; Luciano Pandolfo; Claudio Pettinari; Angelo Sironi; Journal of the American Chemical Society 127 (2005) 6144–6145; doi:10.1021/ja050856+

data_4111655
_publ_contact_author_address
; Dipartimento di Scienze Chimiche e Ambientali
  Universit\'a degli Studi dell'Insubria
  via Valleggio, 11
  22100 Como
  Italy
;
_publ_contact_author_email       norberto.masciocchi@uninsubria.it
_publ_contact_author_fax         '39 031 326 230'
_publ_contact_author_name        'Prof. Norberto Masciocchi'
_publ_contact_author_phone       '39 031 326 227'
_publ_section_title
;
 Sorption-Desorption Behavior of Bispyrazolato-Copper(II) 1D Coordination
 Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6144
_journal_page_last               6145
_journal_paper_doi               10.1021/ja050856+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety
;
(C6 H8 N4 Cu1 O1)n
;
_chemical_formula_sum            'C6 H8 Cu N4 O'
_chemical_formula_weight         215.70
_chemical_name_common            'Hydrated Copper(II) bispyrazolate'
_chemical_name_systematic
;
 catena-aquo-(bis(\m~2~-pyrazolato)-copper(ii)) 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_date             '20 January 2005'
_audit_creation_method           TOPAS-R
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9601(10)
_cell_length_b                   6.23599(29)
_cell_length_c                   7.28294(33)
_cell_volume                     770.27(7)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_theta_max         52.5
_diffrn_reflns_theta_min         4.5
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker AXS X-ray Generator'
_exptl_crystal_density_diffrn    1.859
_cod_data_source_file            ja0508562Brom20050209_105806.cif
_cod_data_source_block           Hydrated_Copper(II)_pyrazolate
_cod_original_cell_volume        770.263(67)
_cod_original_formula_sum        'C6 H8 Cu1 N4 O1'
_cod_database_code               4111655
Sorption-Desorption Behavior of Bispyrazolato-Copper(II) 1D Coordination Polymers
Augusto Cingolani; Simona Galli; Norberto Masciocchi; Luciano Pandolfo; Claudio Pettinari; Angelo Sironi; Journal of the American Chemical Society 127 (2005) 6144–6145; doi:10.1021/ja050856+

data_4111656
_publ_contact_author_address
; Dipartimento di Scienze Chimiche e Ambientali
  Universit\'a degli Studi dell'Insubria
  via Valleggio, 11
  22100 Como
  Italy
;
_publ_contact_author_email       norberto.masciocchi@uninsubria.it
_publ_contact_author_fax         '39 031 326 230'
_publ_contact_author_name        'Prof. Norberto Masciocchi'
_publ_contact_author_phone       '39 031 326 227'
_publ_section_title
;
 Sorption-Desorption Behavior of Bispyrazolato-Copper(II) 1D Coordination
 Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6144
_journal_page_last               6145
_journal_paper_doi               10.1021/ja050856+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety
;
(C6 H6 N4 Cu1)n
;
_chemical_formula_sum            'C6 H6 Cu N4'
_chemical_formula_weight         197.69
_chemical_name_common            'Copper(II) bispyrazolate'
_chemical_name_systematic
;
 catena-(bis(\m~2~-pyrazolato)-copper(ii)) (beta from)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             '20 January 2005'
_audit_creation_method           TOPAS-R
_cell_angle_alpha                90
_cell_angle_beta                 99.4756(72)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0553(11)
_cell_length_b                   7.40105(62)
_cell_length_c                   5.59697(42)
_cell_volume                     369.98(6)
_diffrn_ambient_temperature      403(2)
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_theta_max         52.5
_diffrn_reflns_theta_min         4.5
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker AXS X-ray Generator'
_exptl_crystal_density_diffrn    1.774
_cod_data_source_file            ja0508562Brom20050209_105825.cif
_cod_data_source_block           Anhydrous_Copper(II)_pyrazolate
_cod_original_cell_volume        369.986(61)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C6 H6 Cu1 N4'
_cod_database_code               4111656
The structure of zeolite Li-A(BW) determined from single crystal data
Krogh Andersen, E.; Ploug-Sørensen, G.; Zeitschrift fur Kristallographie 176 (1986) 67–73; doi:

data_8103382
_publ_section_title
;
 The structure of zeolite Li-A(BW) determined from single crystal data
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              67
_journal_page_last               73
_journal_volume                  176
_journal_year                    1986
_chemical_formula_structural     '|Li4(H2O)4| [Si4Al4O16]'
_chemical_formula_sum            'Al4 H8 Li4 O20 Si4'
_chemical_name_systematic        Li-ABW
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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            1
_cell_length_a                   10.313
_cell_length_b                   8.194
_cell_length_c                   4.993
_cell_volume                     421.932
_cod_data_source_file            Li_ABW.cif
_cod_data_source_block           Li-ABW
_cod_depositor_comments
;
    Wrong publication title has been corrected.

    Adding unity ('x, y, z') symmetry operator to the symmetry operator
    list to produce full symmetry operator set for 'P n a 21' symmetry
    space group.

    Andrius Merkys
    2014-07-25

;
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum        'Li4 H8 Si4 Al4 O20'
_cod_database_code               8103382
Structural Understanding of a Molecular Material that Is Accessed Only by a Solid-State Desolvation Process: The Scope of Modern Powder X-ray Diffraction Techniques
Fang Guo; Kenneth D. M. Harris; Journal of the American Chemical Society 127 (2005) 7314–7315; doi:10.1021/ja050733p

data_4111695
_publ_section_title
;
 Structural Understanding of a Molecular Material that Is Accessed Only by
 a Solid-State Desolvation Process: The Scope of Modern Powder X-ray
 Diffraction Techniques
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7314
_journal_page_last               7315
_journal_paper_doi               10.1021/ja050733p
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C9 H6 O6'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 106.0053(25)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            12
_cell_length_a                   16.7624(6)
_cell_length_b                   13.6917(6)
_cell_length_c                   11.9969(4)
_cell_volume                     2646.63(18)
_cod_data_source_file            ja050733psi20050204_043758.cif
_cod_data_source_block           title
_cod_original_cell_volume        2646.64307
_cod_database_code               4111695
Hydrothermal syntheses and structural characterization of zeolite analogue compounds based on cobalt phosphate
Feng, Pingyun; Bu, Xianhui; Stucky, Galen D.; Nature 388 (1997) 735–741; doi:10.1038/41937

data_1508227
_publ_section_title
;
 Hydrothermal syntheses and structural characterization of zeolite
 analogue compounds based on cobalt phosphate
;
_journal_name_full               Nature
_journal_page_first              735
_journal_page_last               741
_journal_paper_doi               10.1038/41937
_journal_volume                  388
_journal_year                    1997
_chemical_formula_structural     '|C8N8O2| [Co8P8O32]'
_chemical_formula_sum            'C8 Co8 N8 O34 P8'
_chemical_name_systematic        ACP-1
_space_group_IT_number           121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   10.240
_cell_length_b                   10.240
_cell_length_c                   9.652
_cell_volume                     1012.086
_cod_data_source_file            ACP-1.cif
_cod_data_source_block           ACO_Chateigner
_cod_original_formula_sum        'C8 N8 Co8 P8 O34'
_cod_database_code               1508227
The structure determination and rietveld refinement of the aluminophosphate AIPO4-18
Simmen, A.; McCusker, L.B.; Baerlocher, Ch.; Meier, W.M.; Zeolites 11 (1991) 654–661; doi:10.1016/S0144-2449(05)80167-8

data_1508228
_publ_section_title
;
 The structure determination and rietveld refinement of the
 aluminophosphate AIPO4-18
;
_journal_issue                   7
_journal_name_full               Zeolites
_journal_page_first              654
_journal_page_last               661
_journal_paper_doi               10.1016/S0144-2449(05)80167-8
_journal_volume                  11
_journal_year                    1991
_chemical_formula_structural     '[Al24P24O96]'
_chemical_formula_sum            'Al24 O96 P24'
_chemical_name_systematic        'AlPO-18, Calcined'
_space_group_IT_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                 90.01
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.7114
_cell_length_b                   12.7315
_cell_length_c                   18.5706
_cell_volume                     3241.808
_cod_data_source_file            AIPO-18.cif
_cod_data_source_block           AEI_chateigner
_cod_original_sg_symbol_Hall     '-C 2 y c'
_cod_original_formula_sum        'Al24 P24 O96'
_cod_database_code               1508228
Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium
H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder; Journal of the American Chemical Society 127 (2005) 14348–14354; doi:10.1021/ja051508a

data_4111965
_publ_section_title
;
 Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured
 Magnesium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14348
_journal_page_last               14354
_journal_paper_doi               10.1021/ja051508a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            Mg
_chemical_formula_weight         24.31
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_author_name               'H.G. Schimmel'
_audit_creation_date             2005-02-09T15:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-02-09T15:43  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   3.23439(7)
_cell_length_b                   3.23439
_cell_length_c                   5.25266
_cell_volume                     47.5877(10)
_pd_block_id                     2005-02-09T15:43|MG|H.G._Schimmel|Overall
_pd_phase_name                   Mg
_cod_data_source_file            ja051508asi20050309_060753.cif
_cod_data_source_block           MG_publ
_cod_original_cell_volume        47.58777
_cod_database_code               4111965
Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium
H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder; Journal of the American Chemical Society 127 (2005) 14348–14354; doi:10.1021/ja051508a

data_4111966
_publ_section_title
;
 Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured
 Magnesium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14348
_journal_page_last               14354
_journal_paper_doi               10.1021/ja051508a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'D1.29 Mg'
_chemical_formula_weight         26.90
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_author_name               'H.G. Schimmel'
_audit_creation_date             2005-02-09T15:59
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-02-09T15:59  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            2
_cell_length_a                   4.5288
_cell_length_b                   4.5288
_cell_length_c                   3.0177
_cell_volume                     61.893
_pd_block_id                     2005-02-09T15:59|MGD12|H.G._Schimmel|Overall
_pd_phase_name                   MgD1.2
_cod_data_source_file            ja051508asi20050309_060853.cif
_cod_data_source_block           MGD12_publ
_cod_original_cell_volume        61.89461
_cod_database_code               4111966
Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium
H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder; Journal of the American Chemical Society 127 (2005) 14348–14354; doi:10.1021/ja051508a

data_4111967
_publ_section_title
;
 Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured
 Magnesium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14348
_journal_page_last               14354
_journal_paper_doi               10.1021/ja051508a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'D1.95 Mg'
_chemical_formula_weight         28.23
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_author_name               'H.G. Schimmel'
_audit_creation_date             2005-02-09T16:19
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-02-09T16:19  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            2
_cell_length_a                   4.52026(6)
_cell_length_b                   4.52026
_cell_length_c                   3.02593(6)
_cell_volume                     61.8281(15)
_pd_block_id                     2005-02-09T16:19|MGD2|H.G._Schimmel|Overall
_pd_phase_name                   MgD2
_cod_data_source_file            ja051508asi20050309_060916.cif
_cod_data_source_block           MGD2_publ
_cod_original_cell_volume        61.82804
_cod_database_code               4111967