LMucko/crystallography-open-database huggingface dataset:
Electron density study of urea using TDS-corrected X-ray diffraction data: quantitative comparison of experimental and theoretical results
Zavodnik, Valery; Stash, Adam; Tsirelson, Vladimir; de Vries, Roelof; Feil, Dirk; Acta Crystallographica Section B 55 (1999) 45–54; doi:10.1107/S0108768198005746

data_2003112
_publ_section_title
;
 Electron density study of urea using TDS-corrected X-ray diffraction
 data: quantitative comparison of experimental and theoretical results
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              45
_journal_page_last               54
_journal_paper_doi               10.1107/S0108768198005746
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C H4 N2 O'
_chemical_formula_weight         60.0
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   5.5890(5)
_cell_length_b                   5.5890(5)
_cell_length_c                   4.6947(4)
_cell_measurement_temperature    148
_cell_volume                     146.65(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_number            1971
_exptl_absorpt_coefficient_mu    0.127
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_reflns_number_observed          412
_cod_data_source_file            sh0102.cif
_cod_data_source_block           global
_cod_original_cell_volume        146.64(4)
_cod_original_formula_sum        'C1 H4 N2 O1'
_cod_database_code               2003112
<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data
Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary; Acta Crystallographica Section B 54 (1998) 478–484; doi:10.1107/S0108768197015589

data_2003113
_publ_section_title
;
 <i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl
 Phosphates from X-ray Powder Diffraction Data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              478
_journal_page_last               484
_journal_paper_doi               10.1107/S0108768197015589
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C H8 N O4 P'
_chemical_formula_weight         129.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.243(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.9645(4)
_cell_length_b                   7.1801(3)
_cell_length_c                   7.8897(3)
_cell_volume                     561.13(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.540598
_exptl_absorpt_coefficient_mu    3.65
_exptl_crystal_density_diffrn    1.527
_refine_ls_number_parameters     6
_refine_ls_number_restraints     14
_cod_data_source_file            sh0104.cif
_cod_data_source_block           comp-1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C1 H8 N1 O4 P'
_cod_database_code               2003113
<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data
Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary; Acta Crystallographica Section B 54 (1998) 478–484; doi:10.1107/S0108768197015589

data_2003114
_publ_section_title
;
 <i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl
 Phosphates from X-ray Powder Diffraction Data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              478
_journal_page_last               484
_journal_paper_doi               10.1107/S0108768197015589
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C2 H10 N O4 P'
_chemical_formula_weight         143.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.875(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.6453(4)
_cell_length_b                   7.1502(2)
_cell_length_c                   7.9738(2)
_cell_volume                     682.19(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.540598
_exptl_absorpt_coefficient_mu    3.06
_exptl_crystal_density_diffrn    1.400
_refine_ls_number_parameters     6
_refine_ls_number_restraints     14
_cod_data_source_file            sh0104.cif
_cod_data_source_block           comp-2
_cod_original_cell_volume        682.18(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C2 H10 N1 O4 P'
_cod_database_code               2003114
<i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl Phosphates from X-ray Powder Diffraction Data
Antonia Neels; Helen Stoeckli-Evans; Jochen Neels; Abraham Clearfield; Damodara Poojary; Acta Crystallographica Section B 54 (1998) 478–484; doi:10.1107/S0108768197015589

data_2003115
_publ_section_title
;
 <i>Ab Initio</i> Structure Determination of Ammonium Hydrogen Alkyl
 Phosphates from X-ray Powder Diffraction Data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              478
_journal_page_last               484
_journal_paper_doi               10.1107/S0108768197015589
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C3 H12 N O4 P'
_chemical_formula_weight         157.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'A -2yab'
_space_group_name_H-M_alt        'A 1 n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.904(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.2475(2)
_cell_length_b                   29.3825(6)
_cell_length_c                   4.63050(10)
_cell_volume                     834.66(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.540598
_exptl_absorpt_coefficient_mu    2.51
_exptl_crystal_density_diffrn    1.245
_refine_ls_number_parameters     6
_refine_ls_number_restraints     17
_cod_data_source_file            sh0104.cif
_cod_data_source_block           comp-3
_cod_depositor_comments
;
 Changing the space group from 'P -2yac' to 'A -2yab' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04
;
_cod_original_cell_volume        834.66(3)
_cod_original_sg_symbol_H-M      'A n'
_cod_original_formula_sum        'C3 H12 N1 O4 P'
_cod_database_code               2003115
Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i> = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures
Peterková, J.; Dusek, M.; Petrícek, V.; Loub, J.; Acta Crystallographica Section B 54 (1998) 809–818; doi:10.1107/S0108768198006351

data_2003122
_publ_section_title
;
 Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i>
 = 0, 1, 2: Application of the Heavy-Atom Method for Modulated
 Structures
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              809
_journal_page_last               818
_journal_paper_doi               10.1107/S0108768198006351
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'As F4 H2 K O2'
_symmetry_cell_setting           monoclinic
_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                 99.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8180(10)
_cell_length_b                   16.001(4)
_cell_length_c                   6.374(2)
_cell_volume                     484.8(2)
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5609
_cod_data_source_file            sh0109.cif
_cod_data_source_block           C
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003122
Temperature–Dependent Neutron Powder Diffraction Evidence for Splitting of the Cationic Sites in the Ferroelectric PbHf~0.4~Ti~0.6~O~3~
Christophe Muller; Jean-Louis Baudour; Véronique Madigou; Françoise Bouree; Jean-Michel Kiat; Claude Favotto; Marc Roubin; Acta Crystallographica, Section B 55 (1999) 8–16; doi:

data_2003126
_publ_section_title
;
Temperature--Dependent Neutron Powder Diffraction
Evidence for Splitting of the Cationic Sites in
the Ferroelectric PbHf~0.4~Ti~0.6~O~3~
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              8
_journal_page_last               16
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     PbHf~0.4~Ti~0.6~O~3~
_chemical_formula_structural     PbHf~0.4~Ti~0.6~O~3~
_chemical_formula_sum            'Hf0.4 O3 Pb Ti0.6'
_chemical_formula_weight         355.33
_chemical_name_systematic        'lead hafnate titanate'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9990(10)
_cell_length_b                   3.9990(10)
_cell_length_c                   4.1200(10)
_cell_measurement_temperature    10
_cell_volume                     65.89
_diffrn_measurement_device_type  'Diffractometer in Debye-Scherrer geometry'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.227
_refine_ls_goodness_of_fit_all   3.73
_refine_ls_number_parameters     20
_refine_ls_number_reflns         69
_refine_ls_weighting_details     'w = 1/(\s^2^), \s^2^ = y'
_refine_ls_weighting_scheme      sigma
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'Hf0.4 O3 Pb1 Ti0.6'
_cod_database_code               2003126
_cod_duplicate_entry 1009025
Temperature–Dependent Neutron Powder Diffraction Evidence for Splitting of the Cationic Sites in the Ferroelectric PbHf~0.4~Ti~0.6~O~3~
Christophe Muller; Jean-Louis Baudour; Véronique Madigou; Françoise Bouree; Jean-Michel Kiat; Claude Favotto; Marc Roubin; Acta Crystallographica, Section B 55 (1999) 8–16; doi:

data_2003127
_publ_section_title
;
Temperature--Dependent Neutron Powder Diffraction
Evidence for Splitting of the Cationic Sites in
the Ferroelectric PbHf~0.4~Ti~0.6~O~3~
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              8
_journal_page_last               16
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     PbHf~0.4~Ti~0.6~O~3~
_chemical_formula_structural     PbHf~0.4~Ti~0.6~O~3~
_chemical_formula_sum            'Hf0.4 O3 Pb Ti0.6'
_chemical_formula_weight         355.33
_chemical_name_systematic        'lead hafnate titanate'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0120(10)
_cell_length_b                   4.0120(10)
_cell_length_c                   4.1000(10)
_cell_measurement_temperature    300
_cell_volume                     65.99
_diffrn_measurement_device_type  'Diffractometer in Debye-Scherrer geometry'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.227
_refine_ls_goodness_of_fit_all   4.05
_refine_ls_number_parameters     20
_refine_ls_number_reflns         69
_refine_ls_weighting_details     'w = 1/(\s^2^), \s^2^ = y'
_refine_ls_weighting_scheme      sigma
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'Hf0.4 O3 Pb1 Ti0.6'
_cod_database_code               2003127
_cod_duplicate_entry 1009026
Temperature–Dependent Neutron Powder Diffraction Evidence for Splitting of the Cationic Sites in the Ferroelectric PbHf~0.4~Ti~0.6~O~3~
Christophe Muller; Jean-Louis Baudour; Véronique Madigou; Françoise Bouree; Jean-Michel Kiat; Claude Favotto; Marc Roubin; Acta Crystallographica, Section B 55 (1999) 8–16; doi:

data_2003128
_publ_section_title
;
Temperature--Dependent Neutron Powder Diffraction
Evidence for Splitting of the Cationic Sites in
the Ferroelectric PbHf~0.4~Ti~0.6~O~3~
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              8
_journal_page_last               16
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     PbHf~0.4~Ti~0.6~O~3~
_chemical_formula_structural     PbHf~0.4~Ti~0.6~O~3~
_chemical_formula_sum            'Hf0.4 O3 Pb Ti0.6'
_chemical_formula_weight         355.33
_chemical_name_systematic        'lead hafnate titanate'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0460(10)
_cell_length_b                   4.0460(10)
_cell_length_c                   4.0460(10)
_cell_measurement_temperature    720
_cell_volume                     66.23
_diffrn_measurement_device_type  'Diffractometer in Debye-Scherrer geometry'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.227
_refine_ls_goodness_of_fit_all   1.05
_refine_ls_number_parameters     13
_refine_ls_number_reflns         29
_refine_ls_weighting_details     'w = 1/(\s^2^), \s^2^ = y'
_refine_ls_weighting_scheme      sigma
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'Hf0.4 O3 Pb1 Ti0.6'
_cod_database_code               2003128
_cod_duplicate_entry 1009027
The Crystal Structure of B-site Ordered Complex Perovskite SrYb~0.5~Nb~0.5~O~3~
Yang, Jae Ho; Choo, Woong Kil; Lee, Jin Ho; Lee, Chang Hee; Acta Crystallographica, Section B 55 (1999) 348–354; doi:10.1107/S0108768198018333

data_2003131
_publ_section_title
;
The Crystal Structure of B-site Ordered Complex Perovskite
SrYb~0.5~Nb~0.5~O~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              348
_journal_page_last               354
_journal_paper_doi               10.1107/S0108768198018333
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Nb0.5 O3 Sr Yb0.5'
_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                90.0
_cell_angle_beta                 90.1262(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.79095(8)
_cell_length_b                   5.82210(7)
_cell_length_c                   8.20358(12)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Rigaku Rotaflex'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540562
_refine_ls_goodness_of_fit_all   3.28
_refine_ls_number_parameters     28
_cod_data_source_file            sh0123.cif
_cod_data_source_block           Xray
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003131
The Crystal Structure of B-site Ordered Complex Perovskite SrYb~0.5~Nb~0.5~O~3~
Yang, Jae Ho; Choo, Woong Kil; Lee, Jin Ho; Lee, Chang Hee; Acta Crystallographica, Section B 55 (1999) 348–354; doi:10.1107/S0108768198018333

data_2003132
_publ_section_title
;
The Crystal Structure of B-site Ordered Complex Perovskite
SrYb~0.5~Nb~0.5~O~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              348
_journal_page_last               354
_journal_paper_doi               10.1107/S0108768198018333
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Nb0.5 O3 Sr Yb0.5'
_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                90.0
_cell_angle_beta                 90.1262
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.79095
_cell_length_b                   5.82210
_cell_length_c                   8.20358
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'HANARO HRPD'
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.8339
_refine_ls_goodness_of_fit_all   1.7005
_refine_ls_number_parameters     269
_cod_data_source_file            sh0123.cif
_cod_data_source_block           Neutron
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003132
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003138
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8779(4)
_cell_length_b                   11.7846(6)
_cell_length_c                   8.2042(6)
_cell_volume                     568.27
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003138
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003139
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8822(4)
_cell_length_b                   11.7813(6)
_cell_length_c                   8.2293(4)
_cell_volume                     570.28
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003139
Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
Teslic, S.; Egami, T.; Acta Crystallographica, Section B: Structural Science 54 (1998) 750–765; doi:10.1107/s0108768198003802

data_2003140
_publ_section_title
;
 Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              750
_journal_page_last               765
_journal_paper_doi               10.1107/s0108768198003802
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.41
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8779(4)
_cell_length_b                   11.7846(6)
_cell_length_c                   8.2042(6)
_cell_volume                     568.27
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71073
_cod_original_formula_sum        'Pb Zr O3'
_cod_database_code               2003140