data_[Sn10Te2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [9.6848]
_cell_length_b [9.6848]
_cell_length_c [6.2230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Sn5TeSe4]
_chemical_formula_sum '[Sn10 Te2 Se8]'
_cell_volume [583.6880]
_cell_formula_units_Z [2]
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  0.1070  0.6924  0.0202  1.0
  Sn  Sn1  2  0.0000  0.0000  0.4948  1.0
  Te  Te2  2  0.0000  0.0000  0.9848  1.0
  Se  Se3  8  0.1056  0.7032  0.4823  1.0
]