data_[Nd16Ni4Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5000]
_cell_length_b [5.2511]
_cell_length_c [6.9661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd8Ni2Hg]
_chemical_formula_sum '[Nd16 Ni4 Hg2]'
_cell_volume [637.1012]
_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  0.0345  0.0000  0.7814  1.0
  Nd  Nd1  4  0.0956  0.5000  0.4855  1.0
  Nd  Nd2  4  0.1816  0.5000  0.0114  1.0
  Nd  Nd3  4  0.1968  0.0000  0.3504  1.0
  Ni  Ni4  4  0.1711  0.0000  0.7295  1.0
  Hg  Hg5  2  0.0000  0.5000  0.0000  1.0
]