data_[Tl8Bi4Se12]
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 [7.4138]
_cell_length_b [12.8227]
_cell_length_c [7.9987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2BiSe3]
_chemical_formula_sum '[Tl8 Bi4 Se12]'
_cell_volume [722.8484]
_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
[
  Tl  Tl0  4  0.0000  0.1693  0.0000  1
  Tl  Tl1  2  0.0000  0.0000  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.0000  1
  Bi  Bi3  4  0.0000  0.3335  0.5000  1
  Se  Se4  8  0.2359  0.1639  0.7155  1
  Se  Se5  4  0.2443  0.5000  0.7196  1
]