data_[Tl8Bi2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [14.4272]
_cell_length_b [4.3620]
_cell_length_c [10.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl4BiSe4]
_chemical_formula_sum '[Tl8 Bi2 Se8]'
_cell_volume [567.1428]
_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
[
  Tl  Tl0  4  0.0876  0.0000  0.4188  1
  Tl  Tl1  4  0.2111  0.5000  0.7917  1
  Bi  Bi2  2  0.0000  0.5000  0.0000  1
  Se  Se3  4  0.1003  0.0000  0.9070  1
  Se  Se4  4  0.1721  0.5000  0.3039  1
]