data_[Th9Ni3Ir24]
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 [R3m]
_cell_length_a [5.3903]
_cell_length_b [5.3903]
_cell_length_c [26.6109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Th3NiIr8]
_chemical_formula_sum '[Th9 Ni3 Ir24]'
_cell_volume [669.6018]
_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  3  0.0000  0.0000  0.3792  1
  Th  Th1  3  0.0000  0.0000  0.5102  1
  Th  Th2  3  0.0000  0.0000  0.9881  1
  Ni  Ni3  3  0.0000  0.0000  0.8523  1
  Ir  Ir4  9  0.0030  0.5015  0.9398  1
  Ir  Ir5  9  0.1674  0.3347  0.7735  1
  Ir  Ir6  3  0.0000  0.0000  0.1906  1
  Ir  Ir7  3  0.0000  0.0000  0.6897  1
]