#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000401.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_4000401
_journal_name_full 'Chemistry of Materials'
_journal_year    2004
_chemical_formula_sum                  'Ba Nb0.67 Ni0.33 O3'
_chemical_formula_weight               266.84
_cell_formula_units_Z                  3
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         'P -3 m 1'
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
_cell_length_a                         5.75496(6)
_cell_length_b                         5.75496
_cell_length_c                         7.06695(9)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           202.69705
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      0.6638(6)    1.0        Uiso   0.0081(4)     2
BA
BA1     0.0          0.0          0.0          1.0        Uiso   0.0054(8)     1
NI
NI1     0.0          0.0          0.5          0.888(33)  Uiso   0.0007(7)     1
NB
NB2     0.0          0.0          0.5          0.112(33)  Uiso   0.0007(7)     1
NB
NB1     0.33333      0.66667      0.1770(4)    0.944(17)  Uiso   0.0085(6)     2
NI
NI2     0.33333      0.66667      0.1770(4)    0.056(17)  Uiso   0.0085(6)     2
O
O1      0.5          0.0          0.0          1.0        Uiso   0.0067(5)     3
O
O2      0.16978(20)  0.3396(4)    0.32623(31)  1.0        Uiso   0.00908(33)   6
_cod_database_code 4000401