data_[Sn1Bi1Se2]
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 [Pmm2]
_cell_length_a [4.0658]
_cell_length_b [6.1064]
_cell_length_c [4.6322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [SnBiSe2]
_chemical_formula_sum '[Sn1 Bi1 Se2]'
_cell_volume [115.0050]
_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  0.5000  0.5000  0.1092  1.0
  Bi  Bi1  1  0.0000  0.0000  0.6146  1.0
  Se  Se2  1  0.0000  0.5000  0.6681  1.0
  Se  Se3  1  0.5000  0.0000  0.1080  1.0
]