#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009973.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_9009973
loop_
_publ_author_name
'Rouse R C'
'Dunn P J'
_publ_section_title
;
 The structure of thorisokite, a naturally occurring member of the bismuth oxyhalide group
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              389
_journal_page_last               395
_journal_volume                  57
_journal_year                    1985
_chemical_formula_sum            'As0.2 Cl H2 O2 Pb1.5 Sb0.3'
_[local]_cod_chemical_formula_sum_orig '(Pb1.5 Sb.3 As.2) O2 Cl H2'
_chemical_name_mineral           Thorikosite
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.919
_cell_length_b                   3.919
_cell_length_c                   12.854
_cell_volume                     197.419
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pb 0.00000 0.00000 0.14750 0.75000 0.03673
Sb 0.00000 0.00000 0.14750 0.15000 0.03673
As 0.00000 0.00000 0.14750 0.10000 0.03673
O 0.00000 0.50000 0.25000 0.75000 0.05573
O-H 0.00000 0.50000 0.25000 0.25000 0.05573
Cl 0.00000 0.00000 0.50000 1.00000 0.06586
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
Pb 0.03346 0.03346 0.04353 0.00000 0.00000 0.00000
Sb 0.03346 0.03346 0.04353 0.00000 0.00000 0.00000
As 0.03346 0.03346 0.04353 0.00000 0.00000 0.00000
O 0.07003 0.07003 0.02511 0.00000 0.00000 0.00000
OH 0.07003 0.07003 0.02511 0.00000 0.00000 0.00000
Cl 0.03890 0.03890 0.11719 0.00000 0.00000 0.00000
_cod_database_code 9009973