#------------------------------------------------------------------------------
#$Date: 2015-10-13 00:29:51 +0300 (Tue, 13 Oct 2015) $
#$Revision: 166802 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/83/1538334.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_1538334
loop_
_publ_author_name
'Malakho, A.P.'
'Kobyletskii, K.K.'
'Baryshnikova, O.V.'
'Morozov, V.A.'
'Lazoryak, B.I.'
'Stefanovich, S.Yu.'
_publ_section_title
;
 Solid solutions in the Ca9 Bi (V O4)7 - Sr9 Bi (V O4)7 system: the
 structure, ferroelectric properties and nonlinear-optical properties
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              1851
_journal_page_last               1864
_journal_volume                  48
_journal_year                    2003
_chemical_formula_sum            'Bi1.1 Ca5.9 O28 Sr3 V7'
_chemical_name_systematic        '(Ca5.9 Bi1.1) Sr3 (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                   11.0118
_cell_length_b                   11.0118
_cell_length_c                   38.643
_cell_volume                     4058.057
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Malakho_ZNOKAQ_2003_492.cif
_cod_data_source_block           Bi1.1Ca5.9O28Sr3V7
_cod_database_code               1538334
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
O3 O-2 0.716 0.897 0.1765 1 0.0
Bi2 Bi+3 0.617 0.8161 0.2352 0.18 0.0
Ca3 Ca+2 0 0 0 0.95 0.0
Sr1 Sr+2 0.1335 0.2766 0.3257 1 0.0
V2 V+5 0.6817 0.8528 0.1333 1 0.0
Bi1 Bi+3 0.7213 0.8537 0.432 0.17 0.0
O5 O-2 0.733 0.023 0.1181 1 0.0
Bi3 Bi+3 0 0 0 0.05 0.0
O9 O-2 0.828 0.921 0.0448 1 0.0
Ca1 Ca+2 0.7213 0.8537 0.432 0.83 0.0
O6 O-2 0.5 0.754 0.1249 1 0.0
O8 O-2 0.576 0.678 0.0479 1 0.0
V1 V+5 0 0 0.2681 1 0.0
O2 O-2 0.019 0.859 0.2587 1 0.0
O4 O-2 0.765 0.761 0.1192 1 0.0
Ca2 Ca+2 0.617 0.8161 0.2352 0.82 0.0
V3 V+5 0.6548 0.8483 0.0325 1 0.0
O7 O-2 0.602 0.932 0.0533 1 0.0
O1 O-2 0 0 0.3094 1 0.0
O10 O-2 0.63 0.829 0.9915 1 0.0
