#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009512.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_9009512
loop_
_publ_author_name
'Kolitsch, U.'
'Slade, P. G.'
'Tiekink, E. R. T.'
'Pring, A.'
_publ_section_title
;
 The structure of antimonian dussertite
 and the role of antimony in oxysalt minerals
 Locality: Clara mine, Black Forest, Germany
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              17
_journal_page_last               26
_journal_volume                  63
_journal_year                    1999
_chemical_formula_sum            'As2 Ba Fe2.52 O14 Sb0.48'
_chemical_name_mineral           Dussertite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.410
_cell_length_b                   7.410
_cell_length_c                   17.4840
_cell_volume                     831.396
_exptl_crystal_density_diffrn    4.256
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'Ba (Fe2.52 Sb.48) As2 O14'
_cod_database_code               9009512
_amcsd_database_code             AMCSD#0012134
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Ba 0.01480 0.01480 0.01710 0.00740 0.00000 0.00000
Fe 0.01240 0.00940 0.01840 0.00470 0.00030 0.00060
Sb 0.01240 0.00940 0.01840 0.00470 0.00030 0.00060
As 0.01010 0.01010 0.01790 0.00510 0.00000 0.00000
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
Ba 0.00000 0.00000 0.00000 1.00000 0.01550
Fe 0.50000 0.00000 0.50000 0.84000 0.01360
Sb 0.50000 0.00000 0.50000 0.16000 0.01360
As 0.00000 0.00000 0.31047 1.00000 0.01270
O1 0.00000 0.00000 0.59290 1.00000 0.01800
O2 0.20990 0.79010 -0.05540 1.00000 0.01450
O3 0.12600 0.87400 0.13660 1.00000 0.01310