data_[Sn4Bi4Se4]
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 [Cm]
_cell_length_a [20.4066]
_cell_length_b [4.3243]
_cell_length_c [4.3661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SnBiSe]
_chemical_formula_sum '[Sn4 Bi4 Se4]'
_cell_volume [378.7356]
_cell_formula_units_Z [4]
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  2  0.1195  0.0000  0.4555  1.0
  Sn  Sn1  2  0.2705  0.5000  0.1244  1.0
  Bi  Bi2  2  0.4179  0.0000  0.7744  1.0
  Bi  Bi3  2  0.4634  0.5000  0.3188  1.0
  Se  Se4  2  0.1327  0.5000  0.0258  1.0
  Se  Se5  2  0.2724  0.0000  0.6647  1.0
]