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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004133
loop_
_publ_author_name
'Kanazawa Y'
'Koto K'
'Morimoto N'
_publ_section_title
;
 Bornite (Cu5FeS4): Stability and crystal structure of the intermediate form
 Sample: T = 185 degree C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              397
_journal_page_last               404
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'Cu1.25 Fe.25 S'
_chemical_name_mineral           Bornite
_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                   10.9806
_cell_length_b                   10.9806
_cell_length_c                   10.9806
_cell_volume                     1323.970
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
x,-z,-y
x,1/2-z,1/2-y
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
-x,z,y
-x,1/2+z,1/2+y
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
x,z,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
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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,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
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1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
z,x,-y
z,1/2+x,1/2-y
1/2+z,x,1/2-y
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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
-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
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
-x,z,-y
-x,1/2+z,1/2-y
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
x,-z,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
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1/2-z,y,1/2-x
1/2-z,1/2+y,-x
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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
z,1/2+y,1/2-x
1/2+z,y,1/2-x
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
x,z,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
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1/2-z,-y,1/2+x
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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-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-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
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
CuM11 0.09090 0.09090 0.09090 0.25000 0.05826
CuM12 0.12950 0.12950 0.10690 0.08333 0.02026
FeM2 0.36140 0.13860 0.11330 0.08333 0.04433
CuM2 0.36140 0.13860 0.11330 0.25000 0.04433
S1 0.25350 0.00000 0.00000 1.00000 0.03040
S2 0.25000 0.25000 0.25000 1.00000 0.03293