data_[Nd16Hg4S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1130]
_cell_length_b [13.4159]
_cell_length_c [14.2032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd4HgS2]
_chemical_formula_sum '[Nd16 Hg4 S8]'
_cell_volume [783.7208]
_cell_formula_units_Z [4]
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  8  0.0000  0.2318  0.6150  1
  Nd  Nd1  4  0.0000  0.0644  0.2500  1
  Nd  Nd2  4  0.0000  0.5000  0.0000  1
  Hg  Hg3  4  0.0000  0.3868  0.2500  1
  S  S4  8  0.0000  0.1340  0.0611  1
]