LMucko/crystallography-open-database huggingface dataset:
<i>Ab initio</i> powder structure determination and thermal behavior of a new lead(II) phenylphosphonate, Pb(O~3~PC~6~H~5~)
Cabeza, A.; Aranda, M. A. G.; Martinez-Lara, M.; Bruque, S.; Sanz, J.; Acta Crystallographica Section B 52 (1996) 982–988; doi:10.1107/S0108768196006829

data_2101630
_publ_section_title
;
 <i>Ab initio</i> powder structure determination and thermal behavior
 of a new lead(II) phenylphosphonate, Pb(O~3~PC~6~H~5~)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              982
_journal_page_last               988
_journal_paper_doi               10.1107/S0108768196006829
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H5 O3 P Pb'
_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                106.188(3)
_cell_angle_beta                 94.927(3)
_cell_angle_gamma                96.977(2)
_cell_formula_units_Z            4
_cell_length_a                   13.6907(5)
_cell_length_b                   9.3327(4)
_cell_length_c                   7.0432(3)
_cell_volume                     851.04(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_cod_data_source_file            du0407.cif
_cod_original_formula_sum        'C6 H5 O3 P1 Pb1'
_cod_database_code               2101630
Hexamethylenetetramine suberate, a strongly anharmonic modulated structure
Bussien Gaillard, V.; Paciorek, W.; Schenk, K.; Chapuis, G.; Acta Crystallographica Section B 52 (1996) 1036–1047; doi:10.1107/S0108768196009937

data_2101638
_publ_section_title
;
 Hexamethylenetetramine suberate, a strongly anharmonic modulated
 structure
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1036
_journal_page_last               1047
_journal_paper_doi               10.1107/S0108768196009937
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H12 N4,C8 H14 O4'
_chemical_formula_sum            'C14 H26 N4 O4'
_chemical_formula_weight         314.39
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.039(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9078(5)
_cell_length_b                   24.542(2)
_cell_length_c                   5.9151(6)
_cell_measurement_temperature    295(2)
_cell_volume                     838.76(13)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.76
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      1.26
_exptl_crystal_description       'tabular (platelet)'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_cod_data_source_file            js0028.cif
_cod_data_source_block           295K
_cod_original_cell_volume        838.77(13)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2101638
Hexamethylenetetramine suberate, a strongly anharmonic modulated structure
Bussien Gaillard, V.; Paciorek, W.; Schenk, K.; Chapuis, G.; Acta Crystallographica Section B 52 (1996) 1036–1047; doi:10.1107/S0108768196009937

data_2101639
_publ_section_title
;
 Hexamethylenetetramine suberate, a strongly anharmonic modulated
 structure
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1036
_journal_page_last               1047
_journal_paper_doi               10.1107/S0108768196009937
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H12 N4,C8 H14 O4'
_chemical_formula_sum            'C14 H26 N4 O4'
_chemical_formula_weight         314.39
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8350(10)
_cell_length_b                   24.202(2)
_cell_length_c                   5.8130(10)
_cell_measurement_temperature    295(2)
_cell_volume                     804.2(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.76
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      1.26
_exptl_crystal_description       'tabular (platelet)'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_cod_data_source_file            js0028.cif
_cod_data_source_block           123K
_cod_original_cell_volume        804.2(3)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2101639
A novel intergrowth structure between ReO~3~-type and tetragonal tungsten bronze-type in the Zr/Nb/W/O system
Krumeich, F.; Liedtke, G.; Mader, W.; Acta Crystallographica Section B 52 (1996) 917–922; doi:10.1107/S0108768196006891

data_2101649
_publ_section_title
;
 A novel intergrowth structure between ReO~3~-type and tetragonal
 tungsten bronze-type in the Zr/Nb/W/O system
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              917
_journal_page_last               922
_journal_paper_doi               10.1107/S0108768196006891
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Nb7 O56 W12.5 Zr0.5'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.5
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   19.0
_cell_length_b                   3.9
_cell_length_c                   13.8
_cell_volume                     1020.673
_diffrn_radiation_type           'electron beam'
_cod_data_source_file            se0196.cif
_cod_data_source_block           se0196a
_cod_database_code               2101649
Atomic displacement parameters for Ni(ND~3~)~4~(NO~2~)~2~ from 9 K X-ray and 13 K time-of-flight neutron diffraction data
Iversen, B. B.; Larsen, F. K.; Figgis, B. N.; Reynolds, P. A.; Schultz, A. J.; Acta Crystallographica Section B 52 (1996) 923–931; doi:10.1107/S010876819600794X

data_2101651
_publ_section_title
;
 Atomic displacement parameters for Ni(ND~3~)~4~(NO~2~)~2~ from 9 K
 X-ray and 13 K time-of-flight neutron diffraction data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              923
_journal_page_last               931
_journal_paper_doi               10.1107/S010876819600794X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'D12 N6 Ni O4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 114.860(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.6090(10)
_cell_length_b                   6.7730(10)
_cell_length_c                   5.8790(10)
_cell_volume                     383.3
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5603
_exptl_absorpt_coefficient_mu    13.11
_exptl_crystal_density_diffrn    1.978
_cod_data_source_file            sh0080.cif
_cod_original_formula_sum        'D12 N6 Ni1 O4'
_cod_database_code               2101651
Atomic displacement parameters for Ni(ND~3~)~4~(NO~2~)~2~ from 9 K X-ray and 13 K time-of-flight neutron diffraction data
Iversen, B. B.; Larsen, F. K.; Figgis, B. N.; Reynolds, P. A.; Schultz, A. J.; Acta Crystallographica Section B 52 (1996) 923–931; doi:10.1107/S010876819600794X

data_2101652
_publ_section_title
;
 Atomic displacement parameters for Ni(ND~3~)~4~(NO~2~)~2~ from 9 K
 X-ray and 13 K time-of-flight neutron diffraction data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              923
_journal_page_last               931
_journal_paper_doi               10.1107/S010876819600794X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'D12 N6 Ni O4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 114.860(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.6090(10)
_cell_length_b                   6.7730(10)
_cell_length_c                   5.8790(10)
_cell_volume                     383.3
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.7 to 4.2'
_exptl_absorpt_coefficient_mu    13.11
_exptl_crystal_density_diffrn    1.959
_cod_data_source_file            sh0080.cif
_cod_original_formula_sum        'D12 N6 Ni1 O4'
_cod_database_code               2101652
Single-Crystal Neutron Diffraction Analysis of Anion–Cation Interactions in Perdeuteroacetylcholine Bromide at 100 K
Shankland, N.; Florence, A. J.; Wilson, C. C.; Acta Crystallographica Section B 53 (1997) 176–180; doi:10.1107/S0108768196010324

data_2101653
_publ_section_title
;
 Single-Crystal Neutron Diffraction Analysis of Anion--Cation
 Interactions in Perdeuteroacetylcholine Bromide at 100 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              176
_journal_page_last               180
_journal_paper_doi               10.1107/S0108768196010324
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C7 D16 N1 O2 +,Br -'
_chemical_formula_sum            'C7 Br D16 N O2'
_chemical_formula_weight         242.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.88(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.951(4)
_cell_length_b                   13.396(8)
_cell_length_c                   7.072(4)
_cell_measurement_temperature    100
_cell_volume                     981.6(9)
_diffrn_measurement_device
'SXD neutron time-of-flight Laue diffractometer as ISIS'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48-4.8
_diffrn_reflns_number            7094
_exptl_crystal_density_diffrn    1.639
_refine_ls_number_parameters     244
_refine_ls_R_factor_obs          0.072
_refine_ls_weighting_details     w=[2F~o~/\s(F~o~^2^)]^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          3101
_reflns_observed_criterion       I>3\sI
_cod_data_source_file            an0532.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[2F~o~/\s(F~o~^2^)]^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=[2F~o~/\s(F~o~^2^)]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C7 D16 Br1 N1 O2'
_cod_database_code               2101653
A Re-investigation of the Crystal Structure of the Perovskite PbZrO~3~ by X-ray and Neutron Diffraction
Corker, D. L.; Glazer, A. M.; Dec, J.; Roleder, K.; Whatmore, R. W.; Acta Crystallographica Section B 53 (1997) 135–142; doi:10.1107/S0108768196012414

data_2101655
_publ_section_title
;
 A Re-investigation of the Crystal Structure of the Perovskite PbZrO~3~
 by X-ray and Neutron Diffraction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              135
_journal_page_last               142
_journal_paper_doi               10.1107/S0108768196012414
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.8878(2)
_cell_length_b                   11.7890(4)
_cell_length_c                   8.2527(2)
_cell_measurement_temperature    398
_cell_measurement_theta_max      79.48
_cell_measurement_theta_min      0
_cell_volume                     572.83(3)
_computing_molecular_graphics
'Crystallographica (Oxford Cryosystems, 1996)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 1995)'
_diffrn_measurement_device       '25 ^3^He detectors'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.90788
_exptl_absorpt_coefficient_mu    0.001
_exptl_crystal_density_diffrn    8.03
_refine_ls_number_parameters     51
_refine_ls_shift/esd_max         0.1
_refine_ls_weighting_details     'w = 1/\s^2^(I)'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            bm0006.cif
_cod_data_source_block           bm0006b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(I)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(I)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        572.83
_cod_original_formula_sum        'Pb1 Zr1 O3'
_cod_database_code               2101655
Structure of Na~3~NdSi~6~O~15~.2H~2~O ‒ a Layered Silicate with Paths for Possible Fast-Ion Conduction
Haile, S. M.; Wuensch, B. J.; Laudise, R. A.; Maier, J.; Acta Crystallographica Section B 53 (1997) 7–17; doi:10.1107/S0108768196009950

data_2101673
_publ_section_title
;
 Structure of Na~3~NdSi~6~O~15~.2H~2~O -- a Layered Silicate with Paths
 for Possible Fast-Ion Conduction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              7
_journal_page_last               17
_journal_paper_doi               10.1107/S0108768196009950
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'H4 Na3 Nd O17 Si6'
_space_group_IT_number           35
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2'
_symmetry_space_group_name_H-M   'C m m 2'
_atom_type_scat_source           SHELXL93
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.385(2)
_cell_length_b                   30.831(7)
_cell_length_c                   7.1168(13)
_cell_measurement_reflns_used    21
_cell_volume                     1620.4(6)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_correction_T_max  0.103
_exptl_absorpt_correction_T_min  0.063
_exptl_crystal_density_diffrn    2.68
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.863
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_reflns         1113
_refine_ls_R_factor_obs          0.0267
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^) + 0.1227P^2^ + 59.8687P]
where P = 1/3(F~o~^2^ + F~c~^2^)
;
_refine_ls_wR_factor_obs         0.0817
_reflns_number_observed          1113
_reflns_number_total             1113
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            du0411.cif
_cod_data_source_block           du0411a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-30

 Adding the _atom_site_occupancy data item after consulting
 the original publication.

 Antanas Vaitkus,
 2017-01-30

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_formula_sum        'H4 Na3 Nd1 O17 Si6'
_cod_database_code               2101673
Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~
Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.; Acta Crystallographica Section B 53 (1997) 102–112; doi:10.1107/S0108768196010403

data_2101674
_publ_section_title
;
 Distortion Characteristics Across the Structural Phase Transition in
 (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              102
_journal_page_last               112
_journal_paper_doi               10.1107/S0108768196010403
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'O4 W Zn'
_chemical_formula_weight         313.22
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.6321(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.69263(5)
_cell_length_b                   5.72129(7)
_cell_length_c                   4.92805(5)
_cell_volume                     132.300(3)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.227
_cod_data_source_file            ha0150.cif
_cod_data_source_block           100
_cod_original_cell_volume        132.300(2)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'O4 W1 Zn1'
_cod_database_code               2101674
Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~
Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.; Acta Crystallographica Section B 53 (1997) 102–112; doi:10.1107/S0108768196010403

data_2101675
_publ_section_title
;
 Distortion Characteristics Across the Structural Phase Transition in
 (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              102
_journal_page_last               112
_journal_paper_doi               10.1107/S0108768196010403
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Cu0.1 O4 W Zn0.9'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.7507(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.69114(6)
_cell_length_b                   5.72608(7)
_cell_length_c                   4.92536(6)
_cell_volume                     132.293(3)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.227
_cod_data_source_file            ha0150.cif
_cod_data_source_block           90
_cod_original_cell_volume        132.283(3)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'Cu0.10 O4 W1 Zn0.90'
_cod_database_code               2101675
Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~
Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.; Acta Crystallographica Section B 53 (1997) 102–112; doi:10.1107/S0108768196010403

data_2101676
_publ_section_title
;
 Distortion Characteristics Across the Structural Phase Transition in
 (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              102
_journal_page_last               112
_journal_paper_doi               10.1107/S0108768196010403
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Cu0.15 O4 W Zn0.85'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.8566(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.68766(8)
_cell_length_b                   5.72752(10)
_cell_length_c                   4.92052(8)
_cell_volume                     132.095(4)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.227
_cod_data_source_file            ha0150.cif
_cod_data_source_block           85
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'Cu0.15 O4 W1 Zn0.85'
_cod_database_code               2101676
Distortion Characteristics Across the Structural Phase Transition in (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~
Schofield, P. F.; Knight, K. S.; Redfern, S. A. T.; Cressey, G.; Acta Crystallographica Section B 53 (1997) 102–112; doi:10.1107/S0108768196010403

data_2101677
_publ_section_title
;
 Distortion Characteristics Across the Structural Phase Transition in
 (Cu~1{-~<i>x</i>}Zn~<i>x~</i>)WO~4~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              102
_journal_page_last               112
_journal_paper_doi               10.1107/S0108768196010403
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Cu0.2 O4 W Zn0.8'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.0026(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.68502(5)
_cell_length_b                   5.73194(7)
_cell_length_c                   4.91560(5)
_cell_volume                     131.985(3)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.227
_cod_data_source_file            ha0150.cif
_cod_data_source_block           80
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'Cu0.20 O4 W1 Zn0.80'
_cod_database_code               2101677