data_[Ni18S18]
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 [R3m]
_cell_length_a [3.5811]
_cell_length_b [3.5811]
_cell_length_c [51.9056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NiS]
_chemical_formula_sum '[Ni18 S18]'
_cell_volume [576.4717]
_cell_formula_units_Z [18]
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  3  0.0000  0.0000  0.0070  1.0
  Ni  Ni1  3  0.0000  0.0000  0.2286  1.0
  Ni  Ni2  3  0.0000  0.0000  0.4516  1.0
  Ni  Ni3  3  0.0000  0.0000  0.6172  1.0
  Ni  Ni4  3  0.0000  0.0000  0.7286  1.0
  Ni  Ni5  3  0.0000  0.0000  0.8402  1.0
  S  S6  3  0.0000  0.0000  0.1868  1.0
  S  S7  3  0.0000  0.0000  0.4094  1.0
  S  S8  3  0.0000  0.0000  0.5753  1.0
  S  S9  3  0.0000  0.0000  0.6869  1.0
  S  S10  3  0.0000  0.0000  0.7984  1.0
  S  S11  3  0.0000  0.0000  0.9648  1.0
]