data_[Sn4Te2Se12]
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 [C2/m]
_cell_length_a [19.3151]
_cell_length_b [3.6112]
_cell_length_c [19.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn2TeSe6]
_chemical_formula_sum '[Sn4 Te2 Se12]'
_cell_volume [1389.5064]
_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  4  0.1577  0.0000  0.5639  1
  Te  Te1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.0686  0.5000  0.6235  1
  Se  Se3  4  0.1405  0.5000  0.4485  1
  Se  Se4  4  0.2390  0.0000  0.3951  1
]