#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000403.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_4000403
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049831k
_journal_year                    2004
_chemical_formula_sum            'Ba Nb0.67 O3 Zn0.33'
_chemical_formula_weight         269.06
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.78207(6)
_cell_length_b                   5.78207
_cell_length_c                   7.09731(11)
_cell_volume                     205.4902
_cod_database_code               4000403
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 y-x,+y,+z
5 -y,-x,+z
6 +x,x-y,+z
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 x-y,-y,-z
-5 +y,+x,-z
-6 -x,y-x,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
BA BA2 0.33333 0.66667 0.6661(4) 1.0 Uiso 0.0062(4) 2
BA BA1 0.0 0.0 0.0 1.0 Uiso 0.0088(8) 1
ZN ZN1 0.0 0.0 0.5 0.92(6) Uiso 0.0081(11) 1
NB Nb2 0.0 0.0 0.5 0.08(6) Uiso 0.0081(11) 1
NB Nb1 0.33333 0.66667 0.17669(35) 0.961(32) Uiso 0.0035(4) 2
ZN Zn2 0.33333 0.66667 0.17669(35) 0.039(32) Uiso 0.0035(4) 2
O O1 0.5 0.0 0.0 1.0 Uiso 0.0096(4) 3
O O2 0.17107(14) 0.34214(29) 0.32552(23) 1.0 Uiso 0.00956(25) 6
