data_[Nd4Hg2I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.5749]
_cell_length_b [3.9045]
_cell_length_c [18.2735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Nd2HgI3]
_chemical_formula_sum '[Nd4 Hg2 I6]'
_cell_volume [397.7608]
_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  2  0.0000  0.0000  0.1731  1
  Nd  Nd1  2  0.5000  0.0000  0.3274  1
  Hg  Hg2  2  0.5000  0.0000  0.9729  1
  I  I3  2  0.0000  0.0000  0.5325  1
  I  I4  2  0.0000  0.0000  0.8171  1
  I  I5  2  0.5000  0.0000  0.6854  1
]