data_[Nd12Hg2Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Hg  2.0000  1.5000  1.2450
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3568]
_cell_length_b [5.2526]
_cell_length_c [9.2891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6HgRu2]
_chemical_formula_sum '[Nd12 Hg2 Ru4]'
_cell_volume [495.6131]
_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  0.0383  0.0000  0.8448  1.0
  Nd  Nd1  4  0.1608  0.5000  0.3870  1.0
  Nd  Nd2  4  0.2079  0.5000  0.8371  1.0
  Hg  Hg3  2  0.0000  0.0000  0.5000  1.0
  Ru  Ru4  4  0.1136  0.5000  0.0985  1.0
]