data_[Th6Ni27Ir3]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9761]
_cell_length_b [4.9761]
_cell_length_c [24.0576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Ni9Ir]
_chemical_formula_sum '[Th6 Ni27 Ir3]'
_cell_volume [515.8847]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1267  1
  Ni  Ni1  18  0.0014  0.5007  0.9193  1
  Ni  Ni2  6  0.0000  0.0000  0.3330  1
  Ni  Ni3  3  -0.0000  -0.0000  0.5000  1
  Ir  Ir4  3  0.0000  0.0000  0.0000  1
]