data_[Ni6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.5910]
_cell_length_b [3.5910]
_cell_length_c [17.1478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NiS]
_chemical_formula_sum '[Ni6 S6]'
_cell_volume [191.5054]
_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  2  0.0000  0.0000  0.4980  1.0
  Ni  Ni1  2  0.3333  0.6667  0.3319  1.0
  Ni  Ni2  2  0.3333  0.6667  0.6676  1.0
  S  S3  2  0.0000  0.0000  0.1254  1.0
  S  S4  2  0.3333  0.6667  0.4583  1.0
  S  S5  2  0.3333  0.6667  0.7938  1.0
]