data_[Nd16Al2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8539]
_cell_length_b [5.3455]
_cell_length_c [7.2159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd8AlHg2]
_chemical_formula_sum '[Nd16 Al2 Hg4]'
_cell_volume [688.8177]
_cell_formula_units_Z [2]
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  4  0.0171  0.0000  0.7711  1.0
  Nd  Nd1  4  0.0898  0.5000  0.4615  1.0
  Nd  Nd2  4  0.1655  0.5000  0.9797  1.0
  Nd  Nd3  4  0.1958  0.0000  0.3142  1.0
  Al  Al4  2  0.0000  0.5000  0.0000  1.0
  Hg  Hg5  4  0.1768  0.0000  0.7218  1.0
]