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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001091.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_1001091
_chemical_name_systematic          'Ditantalum chromium(II) oxide'
_chemical_formula_structural       'Ta2 Cr O6'
_chemical_formula_sum              'Cr O6 Ta2'
_publ_section_title
;
Structure cristalline et proprietes de l'oxyde Ta~2~ Cr O~6~
;
loop_
_publ_author_name
  'Massard, P'
  'Bernier, J C'
  'Michel, A'
_journal_name_full                 'Annales de Chimie (Paris) (Vol=Year)'
_journal_coden_ASTM                ANCPAC
_journal_volume                    1971
_journal_year                      1971
_journal_page_first                41
_journal_page_last                 52
_cell_length_a                     4.745
_cell_length_b                     4.745
_cell_length_c                     9.305
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       209.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  'y,x,z'
  '-y,-x,z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  Ta5+   5.000
  Cr2+   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
  O1    O2-    8 j 0.292 0.292 0.323 1.  0 d
  O2    O2-    4 f 0.28 0.28 0. 1.  0 d
  Ta1   Ta5+   4 e 0. 0. 0.334 1.  0 d
  Cr1   Cr2+   2 a 0. 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.05
_cod_database_code 1001091