data_[Th12Tl2Fe2]
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 [Amm2]
_cell_length_a [4.6806]
_cell_length_b [9.4090]
_cell_length_c [10.7491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Th6TlFe]
_chemical_formula_sum '[Th12 Tl2 Fe2]'
_cell_volume [473.3908]
_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  0.0000  0.2321  0.3893  1
  Th  Th1  4  0.5000  0.1903  0.1394  1
  Th  Th2  2  0.0000  0.0000  0.6459  1
  Th  Th3  2  0.5000  0.0000  0.8607  1
  Tl  Tl4  2  0.5000  0.0000  0.4281  1
  Fe  Fe5  2  0.0000  0.0000  0.0080  1
]