#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011349.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_9011349
loop_
_publ_author_name
'Menchetti, S.'
'Sabelli, C.'
'Trosti-Ferroni R'
_publ_section_title
;
 The structures of onoratoite, Sb8O11Cl2 and Sb8O11Cl2*6H2O
 Locality: synthetic
 Note: anisoB's from ICSD, corrected
;
_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 O5.27 Sb4'
_chemical_name_mineral           Onoratoite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.25
_cell_angle_gamma                90
_cell_length_a                   19.047
_cell_length_b                   4.0530
_cell_length_c                   10.318
_cell_volume                     747.292
_[local]_cod_data_source_file    09125.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Sb4 O5.27 Cl'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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
Sb1 0.27181 0.00000 0.17370 1.00000 0.02964
Sb2 -0.00472 0.50000 0.30050 1.00000 0.02571
Sb3 0.08770 0.00000 -0.01030 1.00000 0.02166
Sb4 0.18592 0.50000 0.35510 1.00000 0.02102
O1 0.22900 0.50000 0.20200 0.84000 0.04661
O2 -0.03500 0.00000 0.21900 0.89000 0.05775
O3 0.07400 0.50000 -0.10100 0.72000 0.04015
O4 0.19800 0.00000 0.28400 0.82000 0.05433
O5 0.19200 0.00000 -0.01200 1.00000 0.01912
O6 0.08200 0.50000 0.24000 1.00000 0.02698
Cl 0.11580 0.00000 0.51990 1.00000 0.04914
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
Sb1 0.01294 0.04594 0.02516 0.00000 0.00088 0.00000
Sb2 0.02588 0.02688 0.02943 0.00000 0.01665 0.00000
Sb3 0.02265 0.01606 0.03228 0.00000 0.01665 0.00000
Sb4 0.02265 0.01606 0.02991 0.00000 0.01753 0.00000
O1 0.06471 0.04577 0.02374 0.00000 0.00964 0.00000
O2 0.03397 0.10818 0.03038 0.00000 0.01052 0.00000
O3 0.03883 0.05909 0.02753 0.00000 0.01753 0.00000
O4 0.04044 0.00225 0.12485 0.00000 0.03330 0.00000
O5 0.02588 0.00940 0.01899 0.00000 0.00351 0.00000
O6 0.03397 0.03162 0.02469 0.00000 0.02191 0.00000
Cl 0.07118 0.04228 0.04985 0.00000 0.04031 0.00000