data_[Th8Mg4Tl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.6922]
_cell_length_b [10.0054]
_cell_length_c [12.5526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Th2MgTl4]
_chemical_formula_sum '[Th8 Mg4 Tl16]'
_cell_volume [840.4975]
_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
[
  Th  Th0  8  0.0000  0.0000  0.3612  1
  Mg  Mg1  4  0.0000  0.0000  0.0000  1
  Tl  Tl2  8  0.2500  0.2500  0.0000  1
  Tl  Tl3  8  0.2500  0.2500  0.2500  1
]