data_[Ce4Th4Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9475]
_cell_length_b [4.5032]
_cell_length_c [6.6639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeThFe]
_chemical_formula_sum '[Ce4 Th4 Fe4]'
_cell_volume [275.3240]
_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
[
  Ce  Ce0  4  0.1438  0.0000  0.5082  1
  Th  Th1  4  0.0930  0.5000  0.8766  1
  Fe  Fe2  4  0.1494  0.0000  0.1897  1
]