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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004748.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_9004748
_chemical_name 'Kesterite'
loop_
_publ_author_name
'Bonazzi P'
'Bindi L'
'Bernardini G P'
'Menchetti S'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 41
_journal_year 2003
_journal_page_first 639
_journal_page_last 647
_publ_section_title
;
 A model for the mechanism of incorporation of Cu, Fe and Zn in the
 stannite - kesterite series, Cu2FeSnS4 - Cu2ZnSnS4
 Sample: Fe030
;
_chemical_formula_sum 'Cu2 Zn.7 Fe.3 Sn S4'
_cell_length_a 5.4250
_cell_length_b 5.4250
_cell_length_c 10.868
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 319.852
_symmetry_space_group_name_H-M 'I -4 2 m'
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_Uiso_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