data_[Nd12Si4Hg2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Si  1.9000  1.1000  0.5400
  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 [19.8476]
_cell_length_b [4.3381]
_cell_length_c [9.2985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Si2HgI3]
_chemical_formula_sum '[Nd12 Si4 Hg2 I6]'
_cell_volume [767.2856]
_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  0.0142  0.0000  0.2390  1.0
  Nd  Nd1  4  0.1623  0.5000  0.1212  1.0
  Nd  Nd2  4  0.1786  0.5000  0.5566  1.0
  Si  Si3  4  0.1676  0.0000  0.3362  1.0
  Hg  Hg4  2  0.0000  0.5000  0.0000  1.0
  I  I5  4  0.1659  0.0000  0.8307  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]