data_9004747
_chemical_name 'Stannite'
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: Fe050
;
_chemical_formula_sum '(Cu2 Zn.5 Fe.5) Sn S4'
_cell_length_a 5.4329
_cell_length_b 5.4329
_cell_length_c 10.8235
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 319.471
_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   0.80000   0.01843
Zn(4d)   0.00000   0.50000   0.25000   0.15000   0.01843
Fe(4d)   0.00000   0.50000   0.25000   0.05000   0.01843
Fe(2a)   0.00000   0.00000   0.00000   0.40000   0.01481
Zn(2a)   0.00000   0.00000   0.00000   0.20000   0.01481
Cu(2a)   0.00000   0.00000   0.00000   0.40000   0.01481
Sn(2b)   0.00000   0.00000   0.50000   1.00000   0.01079
S(8i)   0.75545   0.75545   0.87072   1.00000   0.01123