#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010413.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_1010413
_chemical_name_systematic          'Chromium(VI) oxide'
_chemical_formula_structural       'Cr O3'
_chemical_formula_sum              'Cr O3'
_publ_section_title                'Crystal Structure of Chromium Trioxide'
loop_
_publ_author_name
  'Wooster, W A'
  'Wooster, N'
_journal_name_full                 'Nature (London)'
_journal_coden_ASTM                NATUAS
_journal_volume                    127
_journal_year                      1931
_journal_page_first                782
_journal_page_last                 782
_cell_length_a                     8.50(9)
_cell_length_b                     4.73(5)
_cell_length_c                     5.72(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       230.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C c m m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Cr6+   6.000
  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
  Cr1   Cr6+   4 c 0.11 0. 0.25 1.  0 d
  O1    O2-    8 g -1. -1. -1. 1.5  0 dum
_cod_database_code 1010413