#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Wooster, W A'
'Wooster, N'
_publ_section_title              'Crystal Structure of Chromium Trioxide'
_journal_coden_ASTM              NATUAS
_journal_name_full               'Nature (London)'
_journal_page_first              782
_journal_page_last               782
_journal_volume                  127
_journal_year                    1931
_chemical_formula_structural     'Cr O3'
_chemical_formula_sum            'Cr O3'
_chemical_name_systematic        'Chromium(VI) oxide'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2c'
_symmetry_space_group_name_H-M   'C c m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.50(9)
_cell_length_b                   4.73(5)
_cell_length_c                   5.72(6)
_cell_volume                     230.0
_cod_database_code               1010413
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
Cr1 Cr6+ 4 c 0.11 0. 0.25 1. 0 d
O1 O2- 8 g -1. -1. -1. 1.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr6+ 6.000
O2- -2.000
