data_[Ce36Tc18Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tc  1.9000  1.3500  0.7417
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.4288]
_cell_length_b [12.4288]
_cell_length_c [11.5842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce12Tc6Ir]
_chemical_formula_sum '[Ce36 Tc18 Ir3]'
_cell_volume [1549.7247]
_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
[
  Ce  Ce0  18  0.0123  0.1938  0.3867  1
  Ce  Ce1  18  0.0211  0.1989  0.8719  1
  Tc  Tc2  18  0.0530  0.2567  0.6676  1
  Ir  Ir3  3  0.0000  0.0000  0.0000  1
]