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 [Pmn2_1]
_cell_length_a [10.5504]
_cell_length_b [3.7978]
_cell_length_c [4.3915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NiS]
_chemical_formula_sum '[Ni6 S6]'
_cell_volume [175.9581]
_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  4  0.1943  0.1448  0.2793  1
  Ni  Ni1  2  0.0000  0.3680  0.5519  1
  S  S2  4  0.1802  0.3403  0.7882  1
  S  S3  2  0.0000  0.8723  0.3152  1
]