data_[Pm96Hg40Ir24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.4456]
_cell_length_b [17.4456]
_cell_length_c [17.4456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Pm12Hg5Ir3]
_chemical_formula_sum '[Pm96 Hg40 Ir24]'
_cell_volume [5309.5106]
_cell_formula_units_Z [8]
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
[
  Pm  Pm0  96  0.0171  0.0863  0.6502  1
  Hg  Hg1  24  0.0000  0.2500  0.3750  1
  Hg  Hg2  16  0.0000  0.0000  0.0000  1
  Ir  Ir3  24  0.0000  0.2500  0.1250  1
]