#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001273.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_1001273
_chemical_name_systematic          'Barium tungsten oxide (0.15/1/3)'
_chemical_formula_structural       'Ba.15 W O3'
_chemical_formula_sum            'Ba0.15 O3 W'
_[local]_cod_chemical_formula_sum_orig 'Ba.15 O3 W'
_publ_section_title
;
Ba~.15~ W O~3~: A Bronze with an Original Pentagonal Tunnel Structure
;
loop_
_publ_author_name
  'Michel, C'
  'Hervieu, M'
  'Tilley, R J D'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    52
_journal_year                      1984
_journal_page_first                281
_journal_page_last                 291
_cell_length_a                     8.859(3)
_cell_length_b                     10.039(8)
_cell_length_c                     3.808(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       338.7
_cell_formula_units_Z              6
_exptl_crystal_density_meas        7.3
_symmetry_space_group_name_H-M     'P b m m'
_symmetry_Int_Tables_number        51
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,1/2-y,z'
  '-x,1/2+y,z'
  '-x,-y,-z'
  'x,y,-z'
  '-x,1/2+y,-z'
  'x,1/2-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba0    0.000
  W0     0.000
  O0     0.000
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   Ba0    2 f 0.920(1) 0.25 0.5 0.45  0 d
  W1    W0     2 e 0.5695(6) 0.25 0. 1.  0 d
  W2    W0     4 i 0.2054(4) 0.4393(4) 0. 1.  0 d
  O1    O0     2 f 0.567(6) 0.25 0.5 1.  0 d
  O2    O0     4 j 0.198(5) 0.408(5) 0.5 1.  0 d
  O3    O0     2 e 0.171(6) 0.25 0. 1.  0 d
  O4    O0     2 a 0. 0. 0. 1.  0 d
  O5    O0     4 i 0.432(4) 0.106(3) 0. 1.  0 d
  O6    O0     4 i 0.722(4) 0.123(3) 0. 1.  0 d
_refine_ls_R_factor_all            0.43
_cod_database_code 1001273