data_global
_chemical_name_mineral 'Kesterite'
loop_
_publ_author_name
'Hall S R'
'Szymanski J T'
'Stewart J M'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 16 
_journal_year 1978
_journal_page_first 131
_journal_page_last 137
_publ_section_title
;
 Kesterite, Cu2(Zn,Fe)SnS4, and stannite, Cu2(Fe,Zn)SnS4,
 structurally similar but distinct minerals
;
_database_code_amcsd 0005151
_chemical_formula_sum 'Cu2 Sn (Zn.71 Fe.28 Cd.01) S4'
_cell_length_a 5.427
_cell_length_b 5.427
_cell_length_c 10.871
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 320.176
_exptl_crystal_density_diffrn      4.535
_symmetry_space_group_name_H-M 'I -4'
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'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu   0.00000   0.00000   0.00000   1.00000
Sn   0.50000   0.50000   0.00000   1.00000
Cu   0.00000   0.50000   0.25000   1.00000
Zn   0.50000   0.00000   0.25000   0.71000
Fe   0.50000   0.00000   0.25000   0.28000
Cd   0.50000   0.00000   0.25000   0.01000
S   0.75600   0.75660   0.87220   1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.01840 0.01840 0.01920 0.00000 0.00000 0.00000
Sn 0.00850 0.00850 0.00770 0.00000 0.00000 0.00000
Cu 0.01710 0.01710 0.01480 0.00000 0.00000 0.00000
Zn 0.01460 0.01460 0.01530 0.00000 0.00000 0.00000
Fe 0.01460 0.01460 0.01530 0.00000 0.00000 0.00000
Cd 0.01460 0.01460 0.01530 0.00000 0.00000 0.00000
S 0.01080 0.01060 0.01070 -0.00040 0.00040 0.00050