data_[Nd20Hg8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9465]
_cell_length_b [12.9745]
_cell_length_c [12.9287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd5Hg2Ir]
_chemical_formula_sum '[Nd20 Hg8 Ir4]'
_cell_volume [997.4892]
_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
[
  Nd  Nd0  8  0.0000  0.0739  0.1051  1
  Nd  Nd1  8  0.0000  0.3722  0.0747  1
  Nd  Nd2  4  0.0000  0.3811  0.7500  1
  Hg  Hg3  8  0.0000  0.1778  0.6263  1
  Ir  Ir4  4  0.0000  0.2284  0.2500  1
]