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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004784.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004784
loop_
_publ_author_name
'Krivovichev, S. V.'
'Burns, P. C.'
_publ_section_title
;
 Chains of edge-sharing OPb4 tetrahedra in the structure of Pb4O(VO4)2 and in
 related minerals and inorganic compounds
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              951
_journal_page_last               958
_journal_paper_doi               10.2113/gscanmin.41.4.951
_journal_volume                  41
_journal_year                    2003
_chemical_formula_structural     Pb4O(VO4)2
_chemical_formula_sum            'O9 Pb4 V2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   22.7276
_cell_length_b                   11.5346
_cell_length_c                   7.4349
_cell_formula_units_Z            8
_cell_volume                     1949.087
_database_code_amcsd             0005877
_exptl_crystal_density_diffrn    7.325
_cod_original_formula_sum        'Pb4 V2 O9'
_cod_database_code               9004784
_amcsd_formula_title             Pb4O(VO4)2
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb(1) 0.33537 0.25000 0.66426 0.01871
Pb(2) 0.51139 0.25000 0.74882 0.01534
Pb(3) 0.65463 0.25000 0.43025 0.01516
Pb(4) 0.74446 0.02794 0.15225 0.01540
Pb(5) 0.42309 0.00804 0.98922 0.01554
Pb(6) 0.48561 0.25000 0.23909 0.01583
V(1) 0.68318 0.25000 0.88640 0.01110
V(2) 0.59476 -0.00380 0.49540 0.01130
V(3) 0.32193 0.25000 0.13250 0.00990
O(1) 0.50370 0.12470 0.99270 0.01480
O(2) 0.72810 0.13130 0.84850 0.01900
O(3) 0.58250 -0.12100 0.35790 0.02210
O(4) 0.57400 0.12210 0.38940 0.02160
O(5) 0.62330 0.25000 0.74740 0.02400
O(6) 0.39300 0.25000 0.06050 0.02100
O(7) 0.67050 0.01070 0.51520 0.02640
O(8) 0.28720 0.12910 0.05470 0.02700
O(9) 0.56230 -0.02270 0.69600 0.02440
O(10) 0.31580 0.25000 0.36370 0.03100
O(11) 0.66260 0.25000 0.10320 0.02800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005877
