data_[Ni12S4]
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 [C2]
_cell_length_a [7.3456]
_cell_length_b [4.1295]
_cell_length_c [6.4098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ni3S]
_chemical_formula_sum '[Ni12 S4]'
_cell_volume [190.6956]
_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  4  0.0324  0.6564  0.1934  1.0
  Ni  Ni1  4  0.1613  0.1335  0.9956  1.0
  Ni  Ni2  4  0.1840  0.8929  0.5796  1.0
  S  S3  4  0.1947  0.3941  0.7101  1.0
]