data_[Nd12Y4Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.2754]
_cell_length_b [14.9831]
_cell_length_c [7.6248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Nd3YHg2]
_chemical_formula_sum '[Nd12 Y4 Hg8]'
_cell_volume [831.1668]
_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  0.2274  0.2500  1
  Nd  Nd1  4  0.0000  0.5000  0.2500  1
  Y  Y2  4  0.0000  0.0000  0.0000  1
  Hg  Hg3  8  0.2020  0.3628  0.0000  1
]