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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/9/00/47/9004748.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_9004748
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: Fe030
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              639
_journal_page_last               647
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'Cu2 Fe0.3 S4 Sn Zn0.7'
_chemical_name_mineral           Kesterite
_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                   5.4250
_cell_length_b                   5.4250
_cell_length_c                   10.868
_cell_volume                     319.852
_exptl_crystal_density_diffrn    4.533
_[local]_cod_chemical_formula_sum_orig 'Cu2 Zn.7 Fe.3 Sn S4'
_cod_database_code               9004748
_amcsd_database_code             AMCSD#0005801
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
_atom_site_U_iso_or_equiv
Cu(4d) 0.00000 0.50000 0.25000 0.50000 0.01558
Zn(4d) 0.00000 0.50000 0.25000 0.35000 0.01558
Fe(4d) 0.00000 0.50000 0.25000 0.15000 0.01558
Cu(2a) 0.00000 0.00000 0.00000 1.00000 0.01734
Sn(2b) 0.00000 0.00000 0.50000 1.00000 0.00985
S(8i) 0.75621 0.75621 0.87185 1.00000 0.01030