data_[Th2Tl6Cd4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  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 [C2/m]
_cell_length_a [7.2498]
_cell_length_b [12.5443]
_cell_length_c [7.9278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThTl3(CdSe3)2]
_chemical_formula_sum '[Th2 Tl6 Cd4 Se12]'
_cell_volume [685.5972]
_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
[
  Th  Th0  2  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.0000  0.1632  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Cd  Cd3  4  0.0000  0.3327  0.0000  1
  Se  Se4  8  0.2402  0.1685  0.2166  1
  Se  Se5  4  0.2337  0.5000  0.2132  1
]