data_[Nd12Hg4Ir2]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1679]
_cell_length_b [7.5770]
_cell_length_c [12.6728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd6Hg2Ir]
_chemical_formula_sum '[Nd12 Hg4 Ir2]'
_cell_volume [581.6032]
_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  0.1321  0.1977  0.4476  1.0
  Nd  Nd1  4  0.2558  0.6862  0.4450  1.0
  Nd  Nd2  4  0.3679  0.0128  0.2464  1.0
  Hg  Hg3  4  0.1961  0.0933  0.7408  1.0
  Ir  Ir4  2  0.5000  0.0000  0.5000  1.0
]