#------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000263.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_9000263
loop_
_publ_author_name
'Hall, S. R.'
'Gabe, E. J.'
_publ_section_title
;
 The crystal structure of talnakhite, Cu18Fe16S32
 model B
 Note: Cu3-U33 changed to match symmetry constraints
;
_journal_name_full               'American Mineralogist'
_journal_page_first              368
_journal_page_last               380
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Cu10.06 Fe7.06 S16'
_chemical_name_mineral           Talnakhite
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.593
_cell_length_b                   10.593
_cell_length_c                   10.593
_cell_volume                     1188.658
_exptl_crystal_density_diffrn    4.321
_[local]_cod_chemical_formula_sum_orig 'Fe7.06 Cu10.06 S16'
_cod_database_code               9000263
_amcsd_database_code             AMCSD#0000271
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
-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,-z,-y
1/2+x,1/2-z,1/2-y
z,-y,-x
1/2+z,1/2-y,1/2-x
y,-x,-z
1/2+y,1/2-x,1/2-z
x,z,y
1/2+x,1/2+z,1/2+y
z,y,x
1/2+z,1/2+y,1/2+x
y,x,z
1/2+y,1/2+x,1/2+z
-z,-x,y
1/2-z,1/2-x,1/2+y
-y,-z,x
1/2-y,1/2-z,1/2+x
-x,-y,z
1/2-x,1/2-y,1/2+z
z,-x,-y
1/2+z,1/2-x,1/2-y
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,z,-y
1/2-x,1/2+z,1/2-y
-z,y,-x
1/2-z,1/2+y,1/2-x
-y,x,-z
1/2-y,1/2+x,1/2-z
-x,-z,y
1/2-x,1/2-z,1/2+y
-z,-y,x
1/2-z,1/2-y,1/2+x
-y,-x,z
1/2-y,1/2-x,1/2+z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+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
Fe1 0.00830 0.00830 0.00830 0.00000 0.00000 0.00000
Cu2 0.01320 0.01660 0.01660 0.00000 0.00000 0.00160
Fe2 0.01320 0.01660 0.01660 0.00000 0.00000 0.00160
Cu3 0.01580 0.01470 0.01580 0.00000 0.00000 0.00000
Fe3 0.01580 0.01470 0.01580 0.00000 0.00000 0.00000
Cu4 0.02040 0.02040 0.02040 -0.00020 -0.00020 -0.00020
S1 0.01540 0.01540 0.01540 -0.00180 -0.00180 -0.00180
S2 0.01230 0.01290 0.01290 -0.00030 -0.00030 -0.00090
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
Fe1 0.00000 0.00000 0.00000 1.00000 ?
Cu2 0.25710 0.00000 0.00000 0.50000 ?
Fe2 0.25710 0.00000 0.00000 0.50000 ?
Cu3 0.50000 0.25000 0.00000 0.50000 ?
Fe3 0.50000 0.25000 0.00000 0.50000 ?
Cu4 0.25280 0.25280 0.25280 1.00000 ?
Cu5 0.50000 0.00000 0.00000 0.02000 0.01267
Fe5 0.50000 0.00000 0.00000 0.02000 0.01267
S1 0.12450 0.12450 0.12450 1.00000 ?
S2 0.12090 0.37370 0.37370 1.00000 ?