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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/24/9012403.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_9012403
loop_
_publ_author_name
'Bindi, L.'
'Menchetti, S.'
_publ_section_title
;Garavellite, FeSbBiS4, from the Caspari mine, North Rhine-Westphalia,
 Germany: composition, physical properties and determination of the crystal
 structure Locality: Caspari mine, North Rhine-Westphalia, Germany
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              131
_journal_page_last               139
_journal_volume                  85
_journal_year                    2005
_chemical_formula_sum            'Bi Fe S4 Sb'
_chemical_name_mineral           Garavellite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.413
_cell_length_b                   14.164
_cell_length_c                   3.759
_cell_volume                     607.656
_exptl_crystal_density_diffrn    5.628
_[local]_cod_chemical_formula_sum_orig 'Fe Sb Bi S4'
_cod_database_code               9012403
_amcsd_database_code             AMCSD#0013120
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-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
Fe 0.01850 0.01760 0.01850 0.00020 0.00000 0.00000
Sb 0.01820 0.01820 0.01840 -0.00020 0.00000 0.00000
Bi 0.01850 0.01810 0.01830 -0.00010 0.00000 0.00000
S1 0.02100 0.01800 0.01700 -0.00100 0.00000 0.00000
S2 0.01700 0.01500 0.01500 -0.00100 0.00000 0.00000
S3 0.01700 0.01600 0.01500 -0.00100 0.00000 0.00000
S4 0.01800 0.01500 0.01500 -0.00100 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.31672 0.33489 0.25000 0.01820
Sb 0.14462 0.05404 0.25000 0.01830
Bi 0.03880 0.40851 0.75000 0.01830
S1 0.19510 0.27110 0.75000 0.01840
S2 0.42240 0.18390 0.25000 0.01570
S3 0.22330 0.49520 0.25000 0.01600
S4 0.45120 0.40490 0.75000 0.01600