data_[Sn2Bi2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3797]
_cell_length_b [4.3797]
_cell_length_c [11.3266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SnBiSe]
_chemical_formula_sum '[Sn2 Bi2 Se2]'
_cell_volume [188.1583]
_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  1  0.0000  0.0000  0.2203  1.0
  Sn  Sn1  1  0.6667  0.3333  0.5308  1.0
  Bi  Bi2  1  0.3333  0.6667  0.8597  1.0
  Bi  Bi3  1  0.6667  0.3333  0.0128  1.0
  Se  Se4  1  0.0000  0.0000  0.6545  1.0
  Se  Se5  1  0.3333  0.6667  0.3423  1.0
]