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#$Date: 2014-07-12 08:06:43 +0000 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004745.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_9004745
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
'Bernardini, G. P.'
'Menchetti, S.'
_publ_section_title
;
 A model for the mechanism of incorporation of Cu, Fe and Zn in the
 stannite - kesterite series, Cu2FeSnS4 - Cu2ZnSnS4
 Sample: Fe100
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              639
_journal_page_last               647
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'Cu2 Fe S4 Sn'
_chemical_name_mineral           Stannite
_space_group_IT_number           121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4495
_cell_length_b                   5.4495
_cell_length_c                   10.726
_cell_volume                     318.531
_exptl_crystal_density_diffrn    4.482
_[local]_cod_chemical_formula_sum_orig 'Cu2 Fe Sn S4'
_cod_database_code               9004745
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,-x,-z
1/2+y,1/2-x,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
y,x,z
1/2+y,1/2+x,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,-y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu 0.00000 0.50000 0.25000 1.0
Fe 0.00000 0.00000 0.00000 1.0
Sn 0.00000 0.00000 0.50000 1.0
S 0.75581 0.75581 0.87012 0.5
Se 0.75581 0.75581 0.87012 0.5
