data_[Ni12Hg6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.6656]
_cell_length_b [6.6656]
_cell_length_c [16.9009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ni2HgS3]
_chemical_formula_sum '[Ni12 Hg6 S18]'
_cell_volume [650.3046]
_cell_formula_units_Z [6]
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
[
  Ni  Ni0  9  0.0000  0.5000  0.0000  1
  Ni  Ni1  3  0.0000  0.0000  0.0000  1
  Hg  Hg2  6  0.0000  0.0000  0.2125  1
  S  S3  18  0.0040  0.5020  0.2656  1
]