data_[Th4Cd5Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Cd  1.6900  1.5500  1.0900
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.9235]
_cell_length_b [3.6314]
_cell_length_c [9.5822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4Cd5Fe2]
_chemical_formula_sum '[Th4 Cd5 Fe2]'
_cell_volume [274.6471]
_cell_formula_units_Z [1]
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  2  0.1685  0.5000  0.8332  1
  Th  Th1  2  0.2082  0.5000  0.4463  1
  Cd  Cd2  2  0.1819  0.0000  0.1428  1
  Cd  Cd3  2  0.4629  0.0000  0.6758  1
  Cd  Cd4  1  0.5000  0.0000  0.0000  1
  Fe  Fe5  2  0.0865  0.0000  0.6343  1
]