data_[Ni4S4]
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 [Pm]
_cell_length_a [17.9095]
_cell_length_b [4.9236]
_cell_length_c [17.9095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NiS]
_chemical_formula_sum '[Ni4 S4]'
_cell_volume [1367.6822]
_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
[
  Ni  Ni0  2  0.4365  0.2510  0.4259  1
  Ni  Ni1  2  0.5779  0.2519  0.5557  1
  S  S2  2  0.4600  0.2162  0.5549  1
  S  S3  1  0.3649  0.0000  0.3197  1
  S  S4  1  0.6863  0.5000  0.6071  1
]