data_[Nd4Hg5Ir2]
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/m]
_cell_length_a [7.8199]
_cell_length_b [3.8671]
_cell_length_c [9.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd4Hg5Ir2]
_chemical_formula_sum '[Nd4 Hg5 Ir2]'
_cell_volume [290.6285]
_cell_formula_units_Z [1]
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  2  0.1782  0.5000  0.8489  1.0
  Nd  Nd1  2  0.2179  0.5000  0.4375  1.0
  Hg  Hg2  2  0.1689  0.0000  0.1441  1.0
  Hg  Hg3  2  0.4559  0.0000  0.6704  1.0
  Hg  Hg4  1  0.5000  0.0000  0.0000  1.0
  Ir  Ir5  2  0.0775  0.0000  0.6394  1.0
]