#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/13/1011342.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
loop_
_publ_author_name
'Pauling, L'
_publ_section_title              'The crystal structure of pseudobrookite'
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              97
_journal_page_last               113
_journal_volume                  73
_journal_year                    1930
_chemical_compound_source        'from Aranyer Berg, Transylvania'
_chemical_formula_structural     'Fe2 (Ti O3) O2'
_chemical_formula_sum            'Fe2 O5 Ti'
_chemical_name_mineral           Pseudobrookite
_chemical_name_systematic        'Diiron(III) titanate dioxide'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.725
_cell_length_b                   9.79
_cell_length_c                   9.93
_cell_volume                     362.1
_exptl_crystal_density_meas      4.39
_cod_database_code               1011342
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
Fe3+ 3.000
O2- -2.000
