#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/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