#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011342.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_1011342
_chemical_name_systematic          'Diiron(III) titanate dioxide'
_chemical_name_mineral             'Pseudobrookite'
_chemical_compound_source          'from Aranyer Berg, Transylvania'
_chemical_formula_structural       'Fe2 (Ti O3) O2'
_chemical_formula_sum              'Fe2 O5 Ti'
_publ_section_title                'The crystal structure of pseudobrookite'
loop_
_publ_author_name                  'Pauling, L'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    73
_journal_year                      1930
_journal_page_first                97
_journal_page_last                 113
_cell_length_a                     3.725
_cell_length_b                     9.79
_cell_length_c                     9.93
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       362.1
_cell_formula_units_Z              4
_exptl_crystal_density_meas        4.39
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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
  Ti1   Ti4+   4 c 0. 0.19 0.25 1.  0 d
  Fe1   Fe3+   8 f 0. 0.135 0.56 1.  0 d
  O1    O2-    4 c 0. 0.73 0.25 1.  0 d
  O2    O2-    8 f 0. 0.045 0.11 1.  0 d
  O3    O2-    8 f 0. 0.31 0.095 1.  0 d