data_[Th16Fe4Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5953]
_cell_length_b [6.8146]
_cell_length_c [6.2063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th8Fe2Bi]
_chemical_formula_sum '[Th16 Fe4 Bi2]'
_cell_volume [652.9123]
_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  8  0.1347  0.2490  0.3796  1
  Th  Th1  4  0.0815  0.5000  0.8585  1
  Th  Th2  4  0.2079  0.0000  0.8938  1
  Fe  Fe3  4  0.2290  0.5000  0.6779  1
  Bi  Bi4  2  0.0000  0.0000  0.0000  1
]