data_[Th16Ni8Ir4]
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 [C2]
_cell_length_a [12.2092]
_cell_length_b [8.8291]
_cell_length_c [8.7287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.5308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Th4Ni2Ir]
_chemical_formula_sum '[Th16 Ni8 Ir4]'
_cell_volume [682.1724]
_cell_formula_units_Z [4]
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  0.0505  0.1977  0.8502  1
  Th  Th1  4  0.0629  0.8009  0.7591  1
  Th  Th2  4  0.1957  0.5565  0.2519  1
  Th  Th3  4  0.2027  0.4440  0.6554  1
  Ni  Ni4  4  0.1133  0.5008  0.8694  1
  Ni  Ni5  2  0.0000  0.1103  0.5000  1
  Ni  Ni6  2  0.0000  0.8881  0.0000  1
  Ir  Ir7  4  0.2433  0.7505  0.6165  1
]