#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008631.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_1008631
_chemical_name_systematic          'Copper titanium ferrate *'
_chemical_formula_structural       'Cu.6667 Ti.6667 Fe.6667 O3'
_chemical_formula_sum              'Cu.6667 Fe.6667 O3 Ti.6667'
_publ_section_title
;
Titanates de cuivre substitues a structure bixbyite: Les composes Cu~1-
x~ Ti~1-x~ Fe~2x~ O~3~ (0.15<x<0.33)
;
loop_
_publ_author_name
  'Mouron, P'
  'Odier, P'
  'Choisnet, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    60
_journal_year                      1985
_journal_page_first                87
_journal_page_last                 94
_cell_length_a                     9.4312(5)
_cell_length_b                     9.4312(5)
_cell_length_c                     9.4312(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       838.9
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'I a -3'
_symmetry_Int_Tables_number        206
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2-z'
  '1/2-x,y,-z'
  '-x,1/2-y,z'
  'y,z,x'
  '-y,1/2-z,x'
  'y,-z,1/2-x'
  '1/2-y,z,-x'
  'z,x,y'
  '1/2-z,x,-y'
  '-z,1/2-x,y'
  'z,-x,1/2-y'
  '-x,-y,-z'
  '-x,y,1/2+z'
  '1/2+x,-y,z'
  'x,1/2+y,-z'
  '-y,-z,-x'
  'y,1/2+z,-x'
  '-y,z,1/2+x'
  '1/2+y,-z,x'
  '-z,-x,-y'
  '1/2+z,-x,y'
  'z,1/2+x,-y'
  '-z,x,1/2+y'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  '1/2+z,1/2+x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '1/2-y,1/2-z,1/2-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  Ti4+   4.000
  Fe3+   3.000
  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
  Cu1   Cu2+   8 a 0.25 0.25 0.25 0.3333  0 d
  Ti1   Ti4+   8 a 0.25 0.25 0.25 0.3333  0 d
  Fe1   Fe3+   8 a 0.25 0.25 0.25 0.3333  0 d
  Cu2   Cu2+  24 d -0.030(2) 0. 0.25 0.3333  0 d
  Ti2   Ti4+  24 d -0.030(2) 0. 0.25 0.3333  0 d
  Fe2   Fe3+  24 d -0.030(2) 0. 0.25 0.3333  0 d
  O1    O2-   48 e 0.377(2) 0.158(5) 0.395(5) 1.  0 d
_refine_ls_R_factor_all            0.071