data_[Ni6S4]
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 [P-42_1m]
_cell_length_a [6.0493]
_cell_length_b [6.0493]
_cell_length_c [3.7267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ni3S2]
_chemical_formula_sum '[Ni6 S4]'
_cell_volume [136.3721]
_cell_formula_units_Z [2]
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  0.1441  0.6441  0.2512  1.0
  Ni  Ni1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.2162  0.2838  0.2473  1.0
]