data_[Sn12As4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4792]
_cell_length_b [12.7229]
_cell_length_c [7.1470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn3AsSe2]
_chemical_formula_sum '[Sn12 As4 Se8]'
_cell_volume [638.3027]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Sn  Sn0  8  0.2345  0.4217  0.4946  1.0
  Sn  Sn1  4  0.2500  0.2500  0.0000  1.0
  As  As2  4  0.0000  0.4153  0.7500  1.0
  Se  Se3  4  0.0000  0.0851  0.7500  1.0
  Se  Se4  4  0.0000  0.2531  0.2500  1.0
]