data_[Th4Tl6]
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
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [7.8072]
_cell_length_b [7.8072]
_cell_length_c [4.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [Th2Tl3]
_chemical_formula_sum '[Th4 Tl6]'
_cell_volume [291.7455]
_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  4  0.1225  0.6951  0.5000  1
  Tl  Tl1  4  0.1886  0.3967  0.0000  1
  Tl  Tl2  1  0.0000  0.0000  0.0000  1
  Tl  Tl3  1  0.5000  0.5000  0.5000  1
]