#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011264.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
loop_
_publ_author_name
'Zachariasen, W'
_publ_section_title
;
Ueber die Kristallstruktur von Bixbyit, sowie vom kuenstlichen Mn2 O3.
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              455
_journal_page_last               464
_journal_volume                  67
_journal_year                    1928
_chemical_compound_source        'from Simpson, Utah, USA'
_chemical_formula_structural     'Fe Mn O3'
_chemical_formula_sum            'Fe Mn O3'
_chemical_name_mineral           'Bixbyite C'
_chemical_name_systematic        'Iron manganese(IV) oxide'
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.35(2)
_cell_length_b                   9.35(2)
_cell_length_c                   9.35(2)
_cell_volume                     817.4
_exptl_crystal_density_meas      4.95
_cod_database_code               1011264
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Mn4+ 4.000
O2- -2.000
