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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004289.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_9004289
loop_
_publ_author_name
'Dobbe, R. T. M.'
'Lustenhouwer, W. J.'
'Zakrzewski, M. A.'
'Goubitz, K.'
'Fraanje, J.'
'Schenk, H.'
_publ_section_title
;
 Kieftite, CoSb3, a new member of the skutterudite group from Tunaberg, Sweden
 Locality: Tunaberg, Sweden
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              179
_journal_page_last               183
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'Cl0.03 Co0.91 Cu0.02 Fe0.02 Ni0.05 Sb2.97'
_chemical_name_mineral           Kieftite
_space_group_IT_number           204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0411
_cell_length_b                   9.0411
_cell_length_c                   9.0411
_cell_volume                     739.033
_exptl_crystal_density_diffrn    7.579
_[local]_cod_cif_authors_sg_H-M  'I m 3'
_[local]_cod_chemical_formula_sum_orig
'(Co.91 Ni.05 Fe.02 Cu.02) (Sb2.97 Cl.03)'
_cod_database_code               9004289
_amcsd_database_code             AMCSD#0005322
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
z,x,-y
1/2+z,1/2+x,1/2-y
z,-x,y
1/2+z,1/2-x,1/2+y
-z,x,y
1/2-z,1/2+x,1/2+y
-z,-x,-y
1/2-z,1/2-x,1/2-y
y,-z,-x
1/2+y,1/2-z,1/2-x
-y,-z,x
1/2-y,1/2-z,1/2+x
-y,z,-x
1/2-y,1/2+z,1/2-x
y,z,x
1/2+y,1/2+z,1/2+x
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
-z,-x,y
1/2-z,1/2-x,1/2+y
-z,x,-y
1/2-z,1/2+x,1/2-y
z,-x,-y
1/2+z,1/2-x,1/2-y
z,x,y
1/2+z,1/2+x,1/2+y
-y,z,x
1/2-y,1/2+z,1/2+x
y,z,-x
1/2+y,1/2+z,1/2-x
y,-z,x
1/2+y,1/2-z,1/2+x
-y,-z,-x
1/2-y,1/2-z,1/2-x
-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_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
Co -0.03500 -0.03500 -0.03500 0.01400 0.00140 0.01400
Ni -0.03500 -0.03500 -0.03500 0.01400 0.00140 0.01400
Fe -0.03500 -0.03500 -0.03500 0.01400 0.00140 0.01400
Cu -0.03500 -0.03500 -0.03500 0.01400 0.00140 0.01400
Sb -0.03540 0.02970 -0.03210 0.00000 0.00000 0.00100
Cl -0.03540 0.02970 -0.03210 0.00000 0.00000 0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co 0.25000 0.25000 0.25000 0.91000
Ni 0.25000 0.25000 0.25000 0.05000
Fe 0.25000 0.25000 0.25000 0.02000
Cu 0.25000 0.25000 0.25000 0.02000
Sb 0.00000 0.33520 0.15750 0.99000
Cl 0.00000 0.33520 0.15750 0.01000