data_[Nd36In3Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.1954]
_cell_length_b [15.1954]
_cell_length_c [8.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd12InHg6]
_chemical_formula_sum '[Nd36 In3 Hg18]'
_cell_volume [1692.1725]
_cell_formula_units_Z [3]
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  18  0.0070  0.8605  0.3367  1
  Nd  Nd1  18  0.0691  0.5759  0.6603  1
  In  In2  3  0.0000  0.0000  0.0000  1
  Hg  Hg3  18  0.0162  0.2659  0.3397  1
]