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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004746.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_9004746
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: Fe080
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              639
_journal_page_last               647
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'Cu2 Fe0.8 S4 Sn Zn0.2'
_[local]_cod_chemical_formula_sum_orig '(Cu2 Zn.2 Fe.8) Sn S4'
_chemical_name_mineral           Stannite
_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                   5.446
_cell_length_b                   5.446
_cell_length_c                   10.757
_cell_volume                     319.041
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 0.96000 0.01865
Zn(4d) 0.00000 0.50000 0.25000 0.03000 0.01865
Fe(4d) 0.00000 0.50000 0.25000 0.01000 0.01865
Fe(2a) 0.00000 0.00000 0.00000 0.78000 0.01227
Zn(2a) 0.00000 0.00000 0.00000 0.14000 0.01227
Cu(2a) 0.00000 0.00000 0.00000 0.08000 0.01227
Sn(2b) 0.00000 0.00000 0.50000 1.00000 0.00987
S(8i) 0.75528 0.75528 0.87028 1.00000 0.01100
_cod_database_code 9004746