data_[Th12Tl4Fe4]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4048]
_cell_length_b [4.5365]
_cell_length_c [14.7672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Th3TlFe]
_chemical_formula_sum '[Th12 Tl4 Fe4]'
_cell_volume [563.0513]
_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  4  0.0351  0.7500  0.3987  1
  Th  Th1  4  0.1498  0.7500  0.9981  1
  Th  Th2  4  0.2052  0.2500  0.2059  1
  Tl  Tl3  4  0.0836  0.2500  0.8208  1
  Fe  Fe4  4  0.1709  0.7500  0.5585  1
]