data_[Th12Bi4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Bi  2.0200  1.6000  1.0350
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4943]
_cell_length_b [8.2418]
_cell_length_c [12.3083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Th6Bi2Ir]
_chemical_formula_sum '[Th12 Bi4 Ir2]'
_cell_volume [571.8748]
_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  0.0890  0.6982  0.9608  1
  Th  Th1  4  0.3237  0.1764  0.9637  1
  Th  Th2  4  0.3664  0.5216  0.7471  1
  Bi  Bi3  4  0.1480  0.6073  0.2459  1
  Ir  Ir4  2  0.5000  0.0000  0.5000  1
]