#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001304.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_1001304
_chemical_name_systematic          'BARIUM TANTALUM TITANIUM OXIDE (3/3.2/5/21)'
_chemical_formula_structural       'BA3 TA3.2 TI5 O21'
_chemical_formula_sum              'Ba3 O21 Ta3.2 Ti5'
_publ_section_title
;
Insertion du niobium et du tantale dans les oxydes de type A~3~ M~8~
O~21~. Les composes Ba~3~ M~4-4x~ Ti~4+5x~ O~21~ (0 <= x <= 0.3)
;
loop_
_publ_author_name
  'Mercey, C'
  'Groult, D'
  'Raveau, B'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    16
_journal_year                      1979
_journal_page_first                165
_journal_page_last                 173
_cell_length_a                     9.017(4)
_cell_length_b                     9.017(4)
_cell_length_c                     11.820(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       832.3
_cell_formula_units_Z              2
_exptl_crystal_density_meas        6.25(3)
_symmetry_space_group_name_H-M     'P 63/m c m'
_symmetry_Int_Tables_number        193
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,z'
  'x-y,-y,z'
  '-x,y-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '-y,-x,-z'
  'y-x,y,-z'
  'x,x-y,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,1/2+z'
  'y-x,y,1/2+z'
  'x,x-y,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  'y,x,1/2-z'
  'x-y,-y,1/2-z'
  '-x,y-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ta5+   5.000
  Ti4+   4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   6 g 0.596(1) 0. 0.25 1.  0 d
  Ta1   Ta5+  12 k 0.246(1) 0. 0.095(1) 0.375  0 d
  Ti1   Ti4+  12 k 0.246(1) 0. 0.095(1) 0.625  0 d
  Ta2   Ta5+   4 d 0.3333 0.6667 0. 0.375  0 d
  Ti2   Ti4+   4 d 0.3333 0.6667 0. 0.625  0 d
  Ta3   Ta5+   2 a 0. 0. 0.25 0.2  0 d
  O1    O2-    6 g 0.212(5) 0. 0.25 1.  0 d
  O2    O2-   12 k 0.837(5) 0. 0.089(9) 1.  0 d
  O3    O2-   24 l 0.164(2) 0.486(3) 0.094(2) 1.  0 d
_refine_ls_R_factor_all            0.053
_cod_database_code 1001304