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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011264.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_1011264
_chemical_name_systematic          'Iron manganese(IV) oxide'
_chemical_name_mineral             'Bixbyite C'
_chemical_compound_source          'from Simpson, Utah, USA'
_chemical_formula_structural       'Fe Mn O3'
_chemical_formula_sum              'Fe Mn O3'
_publ_section_title
;
Ueber die Kristallstruktur von Bixbyit, sowie vom kuenstlichen Mn2 O3.
;
_publ_author_name                  'Zachariasen, W'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    67
_journal_year                      1928
_journal_page_first                455
_journal_page_last                 464
_cell_length_a                     9.35(2)
_cell_length_b                     9.35(2)
_cell_length_c                     9.35(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       817.4
_cell_formula_units_Z              16
_exptl_crystal_density_meas        4.95
_symmetry_space_group_name_H-M     'I 21 3'
_symmetry_Int_Tables_number        199
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2-z,-x'
  '1/2+z,1/2-x,-y'
  '-x,1/2+y,1/2-z'
  '-y,1/2+z,1/2-x'
  '-z,1/2+x,1/2-y'
  '1/2-x,-y,1/2+z'
  '1/2-y,-z,1/2+x'
  '1/2-z,-x,1/2+y'
  '1/2+x,1/2+y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2+z,1/2+x,1/2+y'
  'x,-y,1/2-z'
  'y,-z,1/2-x'
  'z,-x,1/2-y'
  '1/2-x,y,-z'
  '1/2-y,z,-x'
  '1/2-z,x,-y'
  '-x,1/2-y,z'
  '-y,1/2-z,x'
  '-z,1/2-x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe2+   2.000
  Mn4+   4.000
  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
  Fe1   Fe2+   8 a 0.25 0.25 0.25 0.5  0 d
  Fe2   Fe2+  12 b 0.02 0. 0.25 0.5  0 d
  Fe3   Fe2+  12 b 0.54 0. 0.25 0.5  0 d
  Mn1   Mn4+   8 a 0.25 0.25 0.25 0.5  0 d
  Mn2   Mn4+  12 b 0.02 0. 0.25 0.5  0 d
  Mn3   Mn4+  12 b 0.54 0. 0.25 0.5  0 d
  O1    O2-   24 c 0.125 0.135 0.395 1.  0 d
  O2    O2-   24 c 0.1 0.358 0.373 1.  0 d