data_[Nd12Hg2Ir4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1167]
_cell_length_b [4.1654]
_cell_length_c [8.8327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6HgIr2Se3]
_chemical_formula_sum '[Nd12 Hg2 Ir4 Se6]'
_cell_volume [665.4292]
_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  0.0036  0.0000  0.2651  1
  Nd  Nd1  4  0.1722  0.5000  0.0957  1
  Nd  Nd2  4  0.1778  0.5000  0.5579  1
  Hg  Hg3  2  0.0000  0.5000  0.0000  1
  Ir  Ir4  4  0.1616  0.0000  0.3155  1
  Se  Se5  4  0.1648  0.0000  0.8255  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]