data_[Th20Mn8Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.6079]
_cell_length_b [8.3592]
_cell_length_c [7.1618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Th5(MnTl)2]
_chemical_formula_sum '[Th20 Mn8 Tl8]'
_cell_volume [994.2731]
_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  16  0.1107  0.1780  0.3501  1
  Th  Th1  4  0.0000  0.0000  0.0000  1
  Mn  Mn2  8  0.0000  0.1036  0.6405  1
  Tl  Tl3  8  0.2198  0.0000  0.0000  1
]