LMucko/crystallography-open-database huggingface dataset:
Rietveld Refinement of the Orthorhombic <i>Pbca</i> Structures of Rb~2~CdSi~5~O~12~, Cs~2~MnSi~5~O~12~, Cs~2~CoSi~5~O~12~ , and Cs~2~NiSi~5~O~12~ Leucites by Synchrotron X-ray Powder Diffraction
Bell, A. M. T.; Henderson, C. M. B.; Acta Crystallographica Section C 52 (1996) 2132–2139; doi:10.1107/S0108270196003162

data_2005335
_publ_section_title
;
 Rietveld Refinement of the Orthorhombic <i>Pbca</i> Structures of
 Rb~2~CdSi~5~O~12~, Cs~2~MnSi~5~O~12~, Cs~2~CoSi~5~O~12~ , and
 Cs~2~NiSi~5~O~12~ Leucites by Synchrotron X-ray Powder Diffraction
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2132
_journal_page_last               2139
_journal_paper_doi               10.1107/S0108270196003162
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Rb2 Cd Si5 O12'
_chemical_formula_sum            'Cd O12 Rb2 Si5'
_chemical_formula_weight         615.76
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_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                   13.4121(1)
_cell_length_b                   13.6816(1)
_cell_length_c                   13.8558(1)
_cell_measurement_temperature    293
_cell_volume                     2542.53(3)
_computing_cell_refinement
' PDPL-refcel program (Murray, Cockcroft & Fitch, 1990)'
_computing_data_collection       'In house software'
_computing_molecular_graphics    'CERIUS (Molecular Simulations Inc., 1994)'
_computing_structure_refinement
' PDPL-mprof Rietveld program (Murray, Cockcroft & Fitch, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
'high resolution powder diffractometer, SRS station 2.3'
_diffrn_radiation_monochromator  'silicon 1 1 1'
_diffrn_radiation_source         'Daresbury SRS bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.40285
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.217
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_obs   0.903
_refine_ls_number_constraints    24
_refine_ls_number_parameters     75
_refine_ls_number_reflns         739
_refine_ls_restrained_S_obs      0.174
_refine_ls_R_factor_obs          0.073
_refine_ls_weighting_scheme
'normalisation factor/profile intensity + Background'
_refine_ls_wR_factor_obs         0.165
_cod_data_source_file            br1125.cif
_cod_data_source_block           Rb2CdSi5O12
_cod_original_cell_volume        2542.51(5)
_cod_original_formula_sum        'Rb2 Cd Si5 O12'
_cod_database_code               2005335
Rietveld Refinement of the Orthorhombic <i>Pbca</i> Structures of Rb~2~CdSi~5~O~12~, Cs~2~MnSi~5~O~12~, Cs~2~CoSi~5~O~12~ , and Cs~2~NiSi~5~O~12~ Leucites by Synchrotron X-ray Powder Diffraction
Bell, A. M. T.; Henderson, C. M. B.; Acta Crystallographica Section C 52 (1996) 2132–2139; doi:10.1107/S0108270196003162

data_2005336
_publ_section_title
;
 Rietveld Refinement of the Orthorhombic <i>Pbca</i> Structures of
 Rb~2~CdSi~5~O~12~, Cs~2~MnSi~5~O~12~, Cs~2~CoSi~5~O~12~ , and
 Cs~2~NiSi~5~O~12~ Leucites by Synchrotron X-ray Powder Diffraction
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2132
_journal_page_last               2139
_journal_paper_doi               10.1107/S0108270196003162
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Cs2 Mn Si5 O12'
_chemical_formula_sum            'Cs2 Mn O12 Si5'
_chemical_formula_weight         653.17
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_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                   13.6878(3)
_cell_length_b                   13.7931(3)
_cell_length_c                   13.7575(3)
_cell_measurement_temperature    293
_cell_volume                     2597.38(10)
_computing_cell_refinement
' PDPL-refcel program (Murray, Cockcroft & Fitch, 1990)'
_computing_data_collection       'In house software'
_computing_molecular_graphics    'CERIUS (Molecular Simulations Inc., 1994)'
_computing_structure_refinement
' PDPL-mprof Rietveld program (Murray, Cockcroft & Fitch, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
'high resolution powder diffractometer, SRS station 2.3'
_diffrn_radiation_monochromator  'silicon 1 1 1'
_diffrn_radiation_source         'Daresbury SRS bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.29969
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    3.341
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_number_constraints    24
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1085
_refine_ls_restrained_S_obs      0.138
_refine_ls_R_factor_obs          0.126
_refine_ls_weighting_scheme
'normalisation factor/profile intensity + Background'
_refine_ls_wR_factor_obs         0.140
_cod_data_source_file            br1125.cif
_cod_data_source_block           Cs2MnSi5O12
_cod_original_cell_volume        2597.4(2)
_cod_original_formula_sum        'Cs2 Mn Si5 O12'
_cod_database_code               2005336
Rietveld Refinement of the Orthorhombic <i>Pbca</i> Structures of Rb~2~CdSi~5~O~12~, Cs~2~MnSi~5~O~12~, Cs~2~CoSi~5~O~12~ , and Cs~2~NiSi~5~O~12~ Leucites by Synchrotron X-ray Powder Diffraction
Bell, A. M. T.; Henderson, C. M. B.; Acta Crystallographica Section C 52 (1996) 2132–2139; doi:10.1107/S0108270196003162

data_2005337
_publ_section_title
;
 Rietveld Refinement of the Orthorhombic <i>Pbca</i> Structures of
 Rb~2~CdSi~5~O~12~, Cs~2~MnSi~5~O~12~, Cs~2~CoSi~5~O~12~ , and
 Cs~2~NiSi~5~O~12~ Leucites by Synchrotron X-ray Powder Diffraction
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2132
_journal_page_last               2139
_journal_paper_doi               10.1107/S0108270196003162
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Cs2 Co Si5 O12'
_chemical_formula_sum            'Co Cs2 O12 Si5'
_chemical_formula_weight         657.16
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_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                   13.6487(4)
_cell_length_b                   13.7120(4)
_cell_length_c                   13.6828(4)
_cell_measurement_temperature    293
_cell_volume                     2560.75(13)
_computing_cell_refinement
' PDPL-refcel program (Murray, Cockcroft & Fitch, 1990)'
_computing_data_collection       'In house software'
_computing_molecular_graphics    'CERIUS (Molecular Simulations Inc., 1994)'
_computing_structure_refinement
' PDPL-mprof Rietveld program (Murray, Cockcroft & Fitch, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
'high resolution powder diffractometer, SRS station 2.3'
_diffrn_radiation_monochromator  'silicon 1 1 1'
_diffrn_radiation_source         'Daresbury SRS bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.301382
_exptl_crystal_colour            'Cobalt blue'
_exptl_crystal_density_diffrn    3.409
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_obs   0.821
_refine_ls_number_constraints    24
_refine_ls_number_parameters     72
_refine_ls_number_reflns         789
_refine_ls_restrained_S_obs      0.142
_refine_ls_R_factor_obs          0.059
_refine_ls_weighting_scheme
'normalisation factor/profile intensity + Background'
_refine_ls_wR_factor_obs         0.128
_cod_data_source_file            br1125.cif
_cod_data_source_block           Cs2CoSi5O12
_cod_original_cell_volume        2560.7(2)
_cod_original_formula_sum        'Cs2 Co Si5 O12'
_cod_database_code               2005337
Rietveld Refinement of the Orthorhombic <i>Pbca</i> Structures of Rb~2~CdSi~5~O~12~, Cs~2~MnSi~5~O~12~, Cs~2~CoSi~5~O~12~ , and Cs~2~NiSi~5~O~12~ Leucites by Synchrotron X-ray Powder Diffraction
Bell, A. M. T.; Henderson, C. M. B.; Acta Crystallographica Section C 52 (1996) 2132–2139; doi:10.1107/S0108270196003162

data_2005338
_publ_section_title
;
 Rietveld Refinement of the Orthorhombic <i>Pbca</i> Structures of
 Rb~2~CdSi~5~O~12~, Cs~2~MnSi~5~O~12~, Cs~2~CoSi~5~O~12~ , and
 Cs~2~NiSi~5~O~12~ Leucites by Synchrotron X-ray Powder Diffraction
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2132
_journal_page_last               2139
_journal_paper_doi               10.1107/S0108270196003162
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Cs2 Ni Si5 O12'
_chemical_formula_sum            'Cs2 Ni O12 Si5'
_chemical_formula_weight         656.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_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                   13.6147(3)
_cell_length_b                   13.6568(5)
_cell_length_c                   13.6583(5)
_cell_measurement_temperature    293
_cell_volume                     2539.53(14)
_computing_cell_refinement
' PDPL-refcel program (Murray, Cockcroft & Fitch, 1990)'
_computing_data_collection       'In house software'
_computing_molecular_graphics    'CERIUS (Molecular Simulations Inc., 1994)'
_computing_structure_refinement
' PDPL-mprof Rietveld program (Murray, Cockcroft & Fitch, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
'high resolution powder diffractometer, SRS station 9.1'
_diffrn_radiation_monochromator  'silicon 1 1 1'
_diffrn_radiation_source         'Daresbury SRS 5T wiggler magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.99820
_exptl_crystal_colour            purple-blue
_exptl_crystal_density_diffrn    3.437
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_obs
; 11.810. Some unknown impurity phases are present in this material,
impurity reflections were excluded from the refinement. It is
possible that some other impurity reflections were overlapping the
Cs~2~NiSi~5~O~12~ reflections and therefore the peak shape fit
would not be quite as good as expected
;
_refine_ls_number_constraints    24
_refine_ls_number_parameters     75
_refine_ls_number_reflns         888
_refine_ls_restrained_S_obs      0.027
_refine_ls_R_factor_obs          0.057
_refine_ls_weighting_scheme
'normalisation factor/profile intensity + Background'
_refine_ls_wR_factor_obs         0.091
_cod_data_source_file            br1125.cif
_cod_data_source_block           Cs2NiSi5O12
_cod_original_cell_volume        2539.50(10)
_cod_original_formula_sum        'Cs2 Ni Si5 O12'
_cod_database_code               2005338
(R~s~)-4-p-Toluenesulfinylcyclohexa-1,4-dienecarboxylic Acid Ethyl Ester
; Acta Crystallographica Section C 52 (1996) 2290–2292; doi:

data_2005420
_publ_section_title
;
(R~s~)-4-p-Toluenesulfinylcyclohexa-1,4-dienecarboxylic Acid Ethyl Ester
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2290
_journal_page_last               2292
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H18 O3 S'
_chemical_formula_weight         290.37
_space_group_IT_number           33
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.668(7)
_cell_length_b                   5.2391(12)
_cell_length_c                   10.4134(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1509.5(6)
_exptl_crystal_density_diffrn    1.278
_cod_database_code               2005420
_cod_duplicate_entry 2000010
A New Europium Borosilicate, Eu~3~BSi~2~O~10~ Silver(I) Complexes of 1,4-Dicyanobenzene
; Acta Crystallographica C 52 (1996) 2385–2387; doi:

data_2005493
_publ_section_title
;
A New Europium Borosilicate, Eu~3~BSi~2~O~10~

Silver(I) Complexes of 1,4-Dicyanobenzene
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2385
_journal_page_last               2387
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ag2 (C8 H4 N2)2 (H2 O)2] (P F6)2'
_chemical_formula_moiety         'C8 H4 N2, Ag1 P F6 , H2 O'
_chemical_formula_structural     '(C8 H4 N2), Ag1 (P F6) , (H2 O)'
_chemical_formula_sum            'C8 H6 Ag F6 N2 O P'
_chemical_formula_weight         398.99
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            8
_cell_length_a                   12.165(3)
_cell_length_b                   13.296(9)
_cell_length_c                   15.175(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2454.7(21)
_exptl_crystal_density_diffrn    2.159
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_formula_sum        'C8 H6 N2 O F6 P Ag'
_cod_database_code               2005493
Redetermination of the Structure of La~2~Cu~2~O~5~ by Neutron Powder Diffraction
Khasanova, N. R.; Izumi, F.; Hiroi, Z.; Takano, M.; Huang, Q.; Santoro, A.; Acta Crystallographica Section C 52 (1996) 2381–2384; doi:10.1107/S0108270196006646

data_2005541
_publ_section_title
;
 Redetermination of the Structure of La~2~Cu~2~O~5~ by Neutron Powder
 Diffraction
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2381
_journal_page_last               2384
_journal_paper_doi               10.1107/S0108270196006646
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Cu2 La2 O5'
_chemical_formula_weight         484.90
_chemical_name_systematic        'dicopper(II) lanthanum cuprate'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           using_CIFIO
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.54640(13)
_cell_length_b                   10.4720(3)
_cell_length_c                   3.87959(8)
_cell_measurement_reflns_used    294
_cell_measurement_temperature    296
_cell_measurement_theta_max      80
_cell_measurement_theta_min      9
_cell_volume                     225.334(10)
_computing_molecular_graphics    'ATOMS (Dowty, 1991)'
_computing_structure_refinement  'RIETAN94 (Izumi, 1993; Kim & Izumi, 1994)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device
'Neutron powder diffractometer at the NIST reaserch reactor'
_diffrn_measurement_method       'angle-dispersive method'
_diffrn_radiation_monochromator  'Cu (311)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'NIST research reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5396
_diffrn_reflns_number            294
_diffrn_reflns_theta_max         80
_diffrn_reflns_theta_min         9
_diffrn_standards_interval_count 0.05
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.147
_exptl_crystal_description       'powder sample'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_cod_data_source_file            oh1097.cif
_cod_data_source_block           296K
_cod_original_cell_volume        225.334(9)
_cod_original_formula_sum        'La2 Cu2 O5'
_cod_database_code               2005541
Redetermination of the Structure of La~2~Cu~2~O~5~ by Neutron Powder Diffraction
Khasanova, N. R.; Izumi, F.; Hiroi, Z.; Takano, M.; Huang, Q.; Santoro, A.; Acta Crystallographica Section C 52 (1996) 2381–2384; doi:10.1107/S0108270196006646

data_2005542
_publ_section_title
;
 Redetermination of the Structure of La~2~Cu~2~O~5~ by Neutron Powder
 Diffraction
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2381
_journal_page_last               2384
_journal_paper_doi               10.1107/S0108270196006646
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Cu2 La2 O5'
_chemical_formula_weight         484.90
_chemical_name_systematic        'dicopper(II) lanthanum cuprate'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           using_CIFIO
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.53528(14)
_cell_length_b                   10.4490(3)
_cell_length_c                   3.87265(8)
_cell_measurement_reflns_used    294
_cell_measurement_temperature    10
_cell_measurement_theta_max      80
_cell_measurement_theta_min      9
_cell_volume                     223.987(10)
_computing_molecular_graphics    'ATOMS (Dowty, 1991)'
_computing_structure_refinement  'RIETAN94 (Izumi, 1993; Kim & Izumi, 1994)'
_diffrn_ambient_temperature      10
_diffrn_measurement_method       'angle-dispersive method'
_diffrn_radiation_monochromator  'Cu (311)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'NIST research reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5396
_diffrn_reflns_number            294
_diffrn_reflns_theta_max         80
_diffrn_reflns_theta_min         9
_diffrn_standards_interval_count 0.05
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.190
_exptl_crystal_description       'powder sample'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_cod_data_source_file            oh1097.cif
_cod_data_source_block           10K
_cod_original_formula_sum        'La2 Cu2 O5'
_cod_database_code               2005542
Two Polymorphic Forms of 3-Hydroxy-2-methyl-4H-pyran-4-one (Maltol)
Burgess, J.; Fawcett, J.; Russell, D. R.; Hider, R. C.; Hossain, M. B.; Stoner, C. R.; van der Helm, D.; Acta Crystallographica Section C 52 (1996) 2917–2920; doi:10.1107/S0108270196007081

data_2005587
_publ_section_title
;
 Two Polymorphic Forms of 3-Hydroxy-2-methyl-4H-pyran-4-one (Maltol)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2917
_journal_page_last               2920
_journal_paper_doi               10.1107/S0108270196007081
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C6 H6 O3'
_chemical_formula_structural     'C5 H2 O (CH3) (OH) (O)'
_chemical_formula_sum            'C6 H6 O3'
_chemical_formula_weight         126.11
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.134(1)
_cell_length_b                   12.152(2)
_cell_length_c                   13.304(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1153.4(3)
_exptl_crystal_density_diffrn    1.453
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               2005587
(NH~4~)~2~(VO)(VP)O~7~ , a Layered Structure Comprising Tetrahedral VPO~7~ Groups
; Acta Crystallographica C 52 (1996) 2668–2670; doi:

data_2005612
_publ_section_title
;
(NH~4~)~2~(VO)(VP)O~7~ , a Layered Structure Comprising Tetrahedral VPO~7~
Groups
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2668
_journal_page_last               2670
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(N H4)2 (V O) (V P) O7'
_chemical_formula_structural     '(N H4)2 V O V P O7'
_chemical_formula_sum            'H8 N2 O8 P V2'
_chemical_formula_weight         296.9
_space_group_IT_number           100
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.6233(6)
_cell_length_b                   8.6233(6)
_cell_length_c                   5.6384(7)
_cell_measurement_temperature    294
_cell_volume                     419.28(8)
_exptl_crystal_density_diffrn    2.35
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'H8 N2 O8 P1 V2'
_cod_database_code               2005612