data_[Tl4Cd8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.7350]
_cell_length_b [13.5064]
_cell_length_c [7.8801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TlCd2Se3]
_chemical_formula_sum '[Tl4 Cd8 Se12]'
_cell_volume [774.4656]
_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  0.4843  0.4078  0.4859  1
  Cd  Cd1  4  0.4858  0.2469  0.9928  1
  Cd  Cd2  4  0.4882  0.0810  0.4935  1
  Se  Se3  4  0.3559  0.2355  0.6282  1
  Se  Se4  4  0.3573  0.4121  0.0999  1
  Se  Se5  4  0.3809  0.0830  0.1284  1
]