data_[Nd40Ho96Hg24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ho  1.2300  1.7500  1.0410
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.1168]
_cell_length_b [18.1168]
_cell_length_c [18.1168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Nd5(Ho4Hg)3]
_chemical_formula_sum '[Nd40 Ho96 Hg24]'
_cell_volume [5946.2270]
_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
[
  Nd  Nd0  24  0.0000  0.2500  0.3750  1
  Nd  Nd1  16  0.0000  0.0000  0.0000  1
  Ho  Ho2  96  0.0054  0.0834  0.6503  1
  Hg  Hg3  24  0.0000  0.2500  0.1250  1
]