data_[Th6U4Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  U  1.3800  1.7500  0.9913
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9642]
_cell_length_b [3.9910]
_cell_length_c [8.5927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3(UFe2)2]
_chemical_formula_sum '[Th6 U4 Fe8]'
_cell_volume [365.8529]
_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  0.1282  0.5000  0.3879  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  U  U2  4  0.1783  0.5000  0.7804  1
  Fe  Fe3  4  0.0844  0.0000  0.6591  1
  Fe  Fe4  4  0.2263  0.5000  0.0903  1
]