data_[Sn8Bi4Se12]
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 [C2/m]
_cell_length_a [17.0174]
_cell_length_b [4.1146]
_cell_length_c [10.5864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn2BiSe3]
_chemical_formula_sum '[Sn8 Bi4 Se12]'
_cell_volume [680.5677]
_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  4  0.1673  0.5000  0.8307  1
  Sn  Sn1  4  0.1674  0.0000  0.3303  1
  Bi  Bi2  2  0.0000  0.0000  0.5000  1
  Bi  Bi3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.0271  0.0000  0.8057  1
  Se  Se5  4  0.1355  0.5000  0.5286  1
  Se  Se6  4  0.1932  0.5000  0.1428  1
]