#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011350.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_9011350
loop_
_publ_author_name
'Menchetti, S.'
'Sabelli, C.'
'Trosti-Ferroni R'
_publ_section_title
;
 The structures of onoratoite, Sb8O11Cl2 and Sb8O11Cl2*6H2O
 Note: anisoB's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1506
_journal_page_last               1510
_journal_volume                  40
_journal_year                    1984
_chemical_formula_sum            'Cl H9.04 O8.54 Sb4'
_chemical_name_mineral           Sb8O11Cl2*6H2O
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.618
_cell_length_b                   13.148
_cell_length_c                   4.078
_cell_volume                     515.694
_exptl_crystal_density_diffrn    4.303
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_9364'
_[local]_cod_chemical_formula_sum_orig 'Sb4 O8.54 Cl H9.04'
_cod_database_code               9011350
loop_
_symmetry_equiv_pos_as_xyz
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
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
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
Sb 0.18377 0.15356 0.00000 1.00000 0.03128
O1 0.27980 0.29140 0.00000 0.88000 0.05231
O2 0.00000 0.21780 0.00000 1.00000 0.02951
Cl 0.50000 0.50000 0.00000 1.00000 0.05649
Wat3 0.00000 0.39900 0.36400 0.50000 0.17693
Wat4 0.00000 0.43100 0.00000 0.51000 0.18972
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 0.02062 0.04116 0.03176 0.00256 0.00000 0.00000
O1 0.02578 0.04379 0.08678 -0.00256 0.00000 0.00000
O2 0.01781 0.04992 0.02131 0.00000 0.00000 0.00000
Cl 0.07826 0.04729 0.04373 0.00000 0.00000 0.00000
Wat3 0.17574 0.25748 0.09773 0.00000 0.00000 -0.06791
Wat4 0.11201 0.19792 0.25949 0.00000 0.00000 0.00000