data_[Th8Ni2Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9410]
_cell_length_b [9.0370]
_cell_length_c [7.5857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Th4NiBi3]
_chemical_formula_sum '[Th8 Ni2 Bi6]'
_cell_volume [513.6890]
_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  0.2062  0.1061  0.0104  1
  Th  Th1  4  0.2307  0.3506  0.4772  1
  Ni  Ni2  2  0.0000  0.1227  0.2500  1
  Bi  Bi3  2  0.0000  0.3774  0.7500  1
  Bi  Bi4  2  0.5000  0.1231  0.7500  1
  Bi  Bi5  2  0.5000  0.3819  0.2500  1
]