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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/83/1538337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1538337
loop_
_publ_author_name
'Malakho, A.P.'
'Vorontsova, O.L.'
'Lazoryak, B.I.'
'Morozov, V.A.'
'Stefanovich, S.Yu.'
_publ_section_title
;
 Ferroelectric and nonlinear properties of Ca9-x Znx Bi (V O4)7 vanadates
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              165
_journal_page_last               173
_journal_volume                  49
_journal_year                    2004
_chemical_formula_sum            'Bi Ca8.5 O28 V7 Zn0.5'
_chemical_name_systematic        '(Ca8 Bi) (Ca0.5 Zn0.5) (V O4)7'
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.859
_cell_length_b                   10.859
_cell_length_c                   37.928
_cell_volume                     3873.203
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Malakho_ZNOKAQ_2004_526.cif
_cod_data_source_block           Bi1Ca8.5O28V7Zn0.5
_cod_original_formula_sum        'Bi1 Ca8.5 O28 V7 Zn0.5'
_cod_database_code               1538337
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
x,x-y,z+1/2
-x+y,y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+7/6
x+1/3,x-y+2/3,z+7/6
-x+y+1/3,y+2/3,z+7/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0 0 0.3103 1 0.0
O7 O-2 0.595 0.965 0.0446 1 0.0
O5 O-2 0.727 0.016 0.1109 1 0.0
O9 O-2 0.832 0.932 0.0427 1 0.0
O3 O-2 0.733 0.922 0.1768 1 0.0
Ca1 Ca+2 0.7239 0.8598 0.43 0.921 0.0
O2 O-2 0.018 0.86 0.2548 1 0.0
Ca4 Ca+2 0 0 0 0.5 0.0
Ca2 Ca+2 0.6173 0.8264 0.2323 0.868 0.0
Ca3 Ca+2 0.1263 0.2718 0.3218 0.858 0.0
O8 O-2 0.574 0.68 0.0515 1 0.0
O6 O-2 0.508 0.754 0.1281 1 0.0
O4 O-2 0.771 0.779 0.1225 1 0.0
V3 V+5 0.6546 0.8478 0.0306 1 0.0
Zn1 Zn+2 0 0 0 0.5 0.0
Bi3 Bi+3 0.1263 0.2718 0.3218 0.142 0.0
Bi1 Bi+3 0.7239 0.8598 0.43 0.079 0.0
Bi2 Bi+3 0.6173 0.8264 0.2323 0.132 0.0
O10 O-2 0.624 0.812 0.989 1 0.0
V1 V+5 0 0 0.2648 1 0.0
V2 V+5 0.6851 0.8595 0.133 1 0.0
