data_[Sn3Te1Se2]
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 [P3m1]
_cell_length_a [4.3398]
_cell_length_b [4.3398]
_cell_length_c [10.7938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sn3TeSe2]
_chemical_formula_sum '[Sn3 Te1 Se2]'
_cell_volume [176.0504]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4244  1
  Sn  Sn1  1  0.3333  0.6667  0.1070  1
  Sn  Sn2  1  0.6667  0.3333  0.7437  1
  Te  Te3  1  0.0000  0.0000  0.9104  1
  Se  Se4  1  0.3333  0.6667  0.5669  1
  Se  Se5  1  0.6667  0.3333  0.2476  1
]