#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004074.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_9004074
loop_
_publ_author_name
'Hall, S. R.'
'Stewart, J. M.'
_publ_section_title
;
 The crystal structure of argentian pentlandite (Fe,Ni)8AgS8, compared with
 the refined structure of pentlandite (Fe,Ni)9S8
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              169
_journal_page_last               177
_journal_volume                  12
_journal_year                    1973
_chemical_formula_sum            'Ag Fe4.8 Ni3.2 S8'
_chemical_name_mineral           Argentopentlandite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.521
_cell_length_b                   10.521
_cell_length_c                   10.521
_cell_volume                     1164.585
_exptl_crystal_density_diffrn    4.678
_[local]_cod_cif_authors_sg_H-M  'F m 3 m'
_[local]_cod_chemical_formula_sum_orig 'Ag (Fe4.8 Ni3.2) S8'
_cod_database_code               9004074
_amcsd_database_code             AMCSD#0005053
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
z,-x,y
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
-y,z,-x
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
x,-y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
-z,x,-y
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
y,-z,x
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
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1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
-z,y,x
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
y,-x,-z
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
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1/2-x,z,1/2+y
1/2-x,1/2+z,y
z,-y,-x
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1/2+z,1/2-y,-x
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1/2-y,x,1/2+z
1/2-y,1/2+x,z
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1/2+x,z,1/2+y
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1/2-y,1/2-z,x
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1/2+x,y,1/2-z
1/2+x,1/2+y,-z
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1/2-z,-x,1/2+y
1/2-z,1/2-x,y
y,z,-x
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
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-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-z,x,y
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1/2-z,x,1/2+y
1/2-z,1/2+x,y
y,-z,-x
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
-x,y,z
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1/2-x,y,1/2+z
1/2-x,1/2+y,z
z,-x,-y
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
-y,z,x
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
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1/2+z,-y,1/2+x
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y,1/2-x,1/2+z
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1/2+y,1/2-x,z
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1/2+z,1/2+y,-x
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1/2-y,-x,1/2+z
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x,z,-y
x,1/2+z,1/2-y
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1/2+z,1/2+x,y
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1/2-y,1/2-z,-x
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
Ag1 0.01730 0.01730 0.01730 0.00000 0.00000 0.00000
Fe2 0.01210 0.01210 0.01210 0.00070 0.00070 0.00070
Ni2 0.01210 0.01210 0.01210 0.00070 0.00070 0.00070
S1 0.01440 0.01440 0.01440 0.00000 0.00000 0.00000
S2 0.01020 0.01260 0.01260 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag1 0.50000 0.50000 0.50000 1.00000
Fe2 0.12690 0.12690 0.12690 0.60000
Ni2 0.12690 0.12690 0.12690 0.40000
S1 0.25000 0.25000 0.25000 1.00000
S2 0.24560 0.00000 0.00000 1.00000