data_[Cs2Nd2Hg2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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]
_cell_length_a [7.8580]
_cell_length_b [14.8134]
_cell_length_c [8.4335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsNdHgI6]
_chemical_formula_sum '[Cs2 Nd2 Hg2 I12]'
_cell_volume [972.6307]
_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
[
  Cs  Cs0  2  0.0000  0.0073  0.0000  1
  Nd  Nd1  2  0.0000  0.3424  0.5000  1
  Hg  Hg2  2  0.0000  0.6420  0.5000  1
  I  I3  4  0.1635  0.4982  0.3187  1
  I  I4  4  0.2192  0.2091  0.2957  1
  I  I5  4  0.2328  0.7985  0.2142  1
]