#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000781.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_9000781
loop_
_publ_author_name
'Manchetti, S.'
'Sabelli, C.'
_publ_section_title
;
 The crystal structure of klebelsbergite Sb4O4(OH)2SO4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              931
_journal_page_last               935
_journal_volume                  65
_journal_year                    1980
_chemical_formula_sum            'H2 O10 S Sb4'
_chemical_name_mineral           Klebelsbergite
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.766
_cell_length_b                   11.274
_cell_length_c                   14.887
_cell_volume                     967.743
_exptl_crystal_density_diffrn    4.675
_cod_original_formula_sum        'Sb4 S O10 H2'
_cod_database_code               9000781
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,z
1/2-x,y,1/2+z
-x,-y,1/2+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
Sb1 0.00994 0.01867 0.01572 0.00165 0.00174 0.00085
Sb2 0.01011 0.01223 0.01010 0.00132 0.00000 0.00000
Sb3 0.00943 0.01288 0.01010 0.00165 -0.00087 0.00085
Sb4 0.01196 0.01674 0.01460 0.00263 0.00261 -0.00170
S 0.01078 0.02189 0.01235 -0.00033 -0.00304 0.00170
O1 0.03217 0.04185 0.00674 0.00132 0.00652 0.01105
O2 0.04851 0.01095 0.02695 -0.00066 -0.01392 -0.00085
O3 0.02307 0.09594 0.02807 -0.03491 0.00087 -0.02976
O4 0.02156 0.08049 0.01010 0.02536 0.00652 0.02381
O5 0.02796 0.01288 0.01684 0.01449 0.00043 0.00510
O6 0.01297 0.01674 0.00898 -0.00560 0.00957 0.00085
O7 0.00893 0.03928 0.00561 -0.01350 0.00565 -0.01020
O8 0.00438 0.01159 0.01123 0.00198 -0.00565 0.00425
O9 0.04514 0.02318 0.01572 -0.00856 -0.02522 0.00085
O10 0.01651 0.01030 0.01235 -0.00626 0.00913 -0.01105
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sb1 0.47890 0.35960 0.25000 ?
Sb2 0.39170 0.08740 0.09140 ?
Sb3 0.15260 0.40780 0.43220 ?
Sb4 0.04830 0.14120 0.26730 ?
S 0.67800 0.25950 0.50830 ?
O1 0.85250 0.25050 0.43120 ?
O2 0.64000 0.38770 0.52850 ?
O3 0.46270 0.20260 0.48490 ?
O4 0.77420 0.20150 0.58990 ?
O5 0.28560 0.46270 0.18230 ?
O6 0.30770 0.20260 0.18210 ?
O7 0.42380 0.49190 0.36570 ?
O8 0.11780 0.00690 0.16420 ?
O9 0.27230 0.05150 0.34130 ?
O10 0.19940 0.30880 0.32130 ?
H1 0.30100 0.51300 0.12900 0.05066
H2 0.33700 0.10100 0.38900 0.05066