/usr/share/avogadro/crystals/oxides/Fe2O3-Hematite.cif is in avogadro-data 1.2.0-3.
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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://cod.ibt.lt/cod/cif/1/1011240.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_1011240
_chemical_name_systematic 'Iron(III) oxide'
_chemical_name_mineral 'Hematite'
_chemical_formula_structural 'Fe2 O3'
_chemical_formula_sum 'Fe2 O3'
_publ_section_title 'The Structure of Hematite'
_space_group_IT_number 167
_symmetry_space_group_name_Hall '-P 3* 2n'
_symmetry_space_group_name_H-M 'R -3 c :R'
_[local]_cod_cif_authors_sg_H-M 'R -3 c R'
loop_
_publ_author_name
'Pauling, L'
'Hendricks, S B'
_journal_name_full 'Journal of the American Chemical Society'
_journal_coden_ASTM JACSAT
_journal_volume 47
_journal_year 1925
_journal_page_first 781
_journal_page_last 790
_cell_length_a 5.43
_cell_length_b 5.43
_cell_length_c 5.43
_cell_angle_alpha 55.28
_cell_angle_beta 55.28
_cell_angle_gamma 55.28
_cell_volume 100.8
_cell_formula_units_Z 2
_exptl_crystal_density_meas 5.26(4)
_symmetry_cell_setting trigonal
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'y,z,x'
'z,x,y'
'-x,-y,-z'
'-y,-z,-x'
'-z,-x,-y'
'1/2+y,1/2+x,1/2+z'
'1/2+z,1/2+y,1/2+x'
'1/2+x,1/2+z,1/2+y'
'1/2-y,1/2-x,1/2-z'
'1/2-z,1/2-y,1/2-x'
'1/2-x,1/2-z,1/2-y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
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
Fe1 Fe3+ 4 c 0.105(1) 0.105(1) 0.105(1) 1. 0 d
O1 O2- 12 f 0.292(7) -0.292(7) 0. 0.5 0 d
_cod_database_code 1011240
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