data_[Ca3Pm36Ir18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pm  1.1300  1.8500  1.1100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.7755]
_cell_length_b [13.7755]
_cell_length_c [10.2336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(Pm2Ir)6]
_chemical_formula_sum '[Ca3 Pm36 Ir18]'
_cell_volume [1681.7875]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1
  Pm  Pm1  18  0.0000  0.3766  0.5000  1
  Pm  Pm2  18  0.0871  0.1742  0.3577  1
  Ir  Ir3  18  0.0445  0.5222  0.2681  1
]