data_global
_chemical_name_mineral '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: Fe000
;
_database_code_amcsd 0005843
_chemical_formula_sum 'Cu2 Zn Sn S4'
_cell_length_a 5.434
_cell_length_b 5.434
_cell_length_c 10.856
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 320.560
_exptl_crystal_density_diffrn      4.553
_symmetry_space_group_name_H-M 'I -4 2 m'
loop_
_space_group_symop_operation_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   0.01300
Zn(4d)   0.00000   0.50000   0.25000   0.50000   0.01300
Cu(2a)   0.00000   0.00000   0.00000   1.00000   0.01516
Sn(2b)   0.00000   0.00000   0.50000   1.00000   0.00711
S(8i)   0.75617   0.75617   0.87208   1.00000   0.00775