#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/11/1001160.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_1001160
_chemical_name_systematic          'Barium tantalum oxide (5.5/21.8/60)'
_chemical_formula_structural       'Ba5.5 Ta21.8 O60'
_chemical_formula_sum              'Ba5.5 O60 Ta21.8'
_publ_section_title
;
Structure cristalline du bronze de tungstene: Ba O (Ta~2~ O~5~)~2~
;
loop_
_publ_author_name                  'Gasperin, M'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    90
_journal_year                      1967
_journal_page_first                172
_journal_page_last                 175
_cell_length_a                     17.60(5)
_cell_length_b                     17.60(5)
_cell_length_c                     3.905
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1209.6
_cell_formula_units_Z              1
_exptl_crystal_density_meas        7.55(10)
_symmetry_space_group_name_H-M     'P 4'
_symmetry_Int_Tables_number        75
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'y,-x,z'
  '-y,x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ta5+   5.000
  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+   4 d 0.075 0.254 0. 0.55  0 d
  Ba2   Ba2+   4 d 0.425 0.254 0. 0.55  0 d
  Ba3   Ba2+   1 a 0. 0. 0. 0.55  0 d
  Ba4   Ba2+   1 b 0.5 0.5 0. 0.55  0 d
  Ta1   Ta5+   4 d 0.252 0.249 0.5 1.  0 d
  Ta2   Ta5+   4 d 0.143 0.067 0.5 1.  0 d
  Ta3   Ta5+   4 d 0.365 0.43 0.5 1.  0 d
  Ta4   Ta5+   4 d 0.432 0.86 0.5 1.  0 d
  Ta5   Ta5+   4 d 0.068 0.638 0.5 1.  0 d
  Ta6   Ta5+   4 d 0.075 0.25 0.5 0.225  0 d
  Ta7   Ta5+   4 d 0.426 0.25 0.5 0.225  0 d
  O1    O2-    4 d 0.251 0.25 0. 1.  0 d
  O2    O2-    4 d 0.362 0.436 0. 1.  0 d
  O3    O2-    4 d 0.434 0.861 0. 1.  0 d
  O4    O2-    4 d 0.152 0.058 0. 1.  0 d
  O5    O2-    4 d 0.058 0.638 0. 1.  0 d
  O6    O2-    4 d 0.051 0.098 0.5 1.  0 d
  O7    O2-    4 d 0.172 0.177 0.5 1.  0 d
  O8    O2-    4 d 0.458 0.122 0.5 1.  0 d
  O9    O2-    4 d 0.533 0.249 0.5 1.  0 d
  O10   O2-    4 d 0.675 0.17 0.5 1.  0 d
  O11   O2-    4 d 0.249 0.031 0.5 1.  0 d
  O12   O2-    4 d 0.325 0.177 0.5 1.  0 d
  O13   O2-    4 d 0.67 0.33 0.5 1.  0 d
  O14   O2-    4 d 0.597 0.033 0.5 1.  0 d
  O15   O2-    4 d 0.469 0.388 0.5 1.  0 d
_refine_ls_R_factor_all            0.22
_cod_database_code 1001160