data_[Nd8Al8Hg16]
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 [Cmcm]
_cell_length_a [4.5839]
_cell_length_b [17.5331]
_cell_length_c [9.6108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdAlHg2]
_chemical_formula_sum '[Nd8 Al8 Hg16]'
_cell_volume [772.4231]
_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  4  0.0000  0.2973  0.7500  1
  Nd  Nd1  4  0.0000  0.5000  0.0000  1
  Al  Al2  8  0.0000  0.1443  0.0235  1
  Hg  Hg3  8  0.0000  0.3077  0.0941  1
  Hg  Hg4  4  0.0000  0.0614  0.2500  1
  Hg  Hg5  4  0.0000  0.0964  0.7500  1
]