data_[Th12Fe2Bi8]
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 [P4/mnc]
_cell_length_a [8.6144]
_cell_length_b [8.6144]
_cell_length_c [8.9645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Th6FeBi4]
_chemical_formula_sum '[Th12 Fe2 Bi8]'
_cell_volume [665.2396]
_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  0.1469  0.3122  0.5000  1
  Th  Th1  4  0.0000  0.0000  0.2275  1
  Fe  Fe2  2  0.0000  0.0000  0.5000  1
  Bi  Bi3  8  0.1366  0.6366  0.2500  1
]