data_[Th2Al2Tl2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8621]
_cell_length_b [6.9478]
_cell_length_c [9.1502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThAlTlSe4]
_chemical_formula_sum '[Th2 Al2 Tl2 Se8]'
_cell_volume [415.4091]
_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  0.2313  0.2500  0.5557  1
  Al  Al1  2  0.2273  0.7500  0.3232  1
  Tl  Tl2  2  0.2597  0.2500  0.0626  1
  Se  Se3  4  0.0118  0.5108  0.7134  1
  Se  Se4  2  0.4316  0.7500  0.1567  1
  Se  Se5  2  0.4376  0.7500  0.5860  1
]