#------------------------------------------------------------------------------
#$Date: 2010-06-10 16:11:07 +0100 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009748.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009748
loop_
_publ_author_name
'Whitten, A. E.'
'Dittrich, B.'
'Spackman, M. A.'
'Turner, P.'
'Brown, T. C.'
_publ_section_title
;
 Charge density analysis of two polymorphs of antimony(III) oxide
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              23
_journal_page_last               29
_journal_volume                  2004
_journal_year                    2004
_chemical_formula_sum            'O3 Sb2'
_chemical_name_mineral           Valentinite
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.8996
_cell_length_b                   12.4490
_cell_length_c                   5.4103
_cell_volume                     330.002
_exptl_crystal_density_diffrn    5.867
_[local]_cod_chemical_formula_sum_orig 'Sb2 O3'
_cod_database_code               9009748
_amcsd_database_code             AMCSD#0012695
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sb 0.00502 0.00545 0.00390 0.00117 0.00046 0.00064
O1 0.01210 0.00660 0.00470 -0.00260 0.00000 0.00000
O2 0.00740 0.00660 0.00490 -0.00145 0.00144 -0.00092
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sb 0.04064 0.12753 0.17784 0.00479
O1 0.25000 0.25000 0.02090 0.00781
O2 0.15086 0.05868 -0.14535 0.00629