#------------------------------------------------------------------------------
#$Date: 2013-05-15 17:25:46 +0300 (Wed, 15 May 2013) $
#$Revision: 86242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001053.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_1001053
_chemical_name_systematic          'Ditantalum chromium(II) oxide'
_chemical_formula_structural       'Ta2 Cr O6'
_chemical_formula_sum              'Cr O6 Ta2'
_publ_section_title
;
Effet Jahn-Teller dans le Systeme Ta~2~ Cr O~6~ - Ta Cr O~4~
;
loop_
_publ_author_name
  'Massard, P'
  'Bernier, J C'
  'Michel, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    4
_journal_year                      1972
_journal_page_first                269
_journal_page_last                 274
_cell_length_a                     4.74
_cell_length_b                     4.75
_cell_length_c                     9.305
_cell_angle_alpha                  90
_cell_angle_beta                   90.95
_cell_angle_gamma                  90
_cell_volume                       209.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cr2+   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
  Cr1   Cr2+   2 a 0. 0. 0. 1.  0 .
  Ta1   Ta5+   4 e 0. 0. 0.33333 1.  0 d
  O1    O2-    4 e 0.288 0.288 0.325 1.  0 d
  O2    O2-    4 e -0.288 -0.288 0.325 1.  0 d
  O3    O2-    4 e 0.28 0.28 0. 1.  0 d
_refine_ls_R_factor_all            0.055
_cod_database_code 1001053