data_[Tl20Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9265]
_cell_length_b [10.8268]
_cell_length_c [7.7168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl5Se3]
_chemical_formula_sum '[Tl20 Se12]'
_cell_volume [1002.0817]
_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  8  0.0884  0.2240  0.5119  1.0
  Tl  Tl1  8  0.1944  0.0900  0.0882  1.0
  Tl  Tl2  4  0.0000  0.4540  0.7500  1.0
  Se  Se3  8  0.1657  0.3625  0.1982  1.0
  Se  Se4  4  0.0000  0.0028  0.7500  1.0
]