data_[Nd2Hg4I16]
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 [C2/m]
_cell_length_a [12.4953]
_cell_length_b [12.7384]
_cell_length_c [7.4148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd(HgI4)2]
_chemical_formula_sum '[Nd2 Hg4 I16]'
_cell_volume [1158.4697]
_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  0.0000  1.0
  Hg  Hg1  4  0.2152  0.0000  0.6759  1.0
  I  I2  8  0.1018  0.1760  0.7871  1.0
  I  I3  4  0.0539  0.5000  0.2157  1.0
  I  I4  4  0.2213  0.0000  0.2884  1.0
]