data_[Ni2S6]
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 [P2_1/m]
_cell_length_a [5.9546]
_cell_length_b [3.3020]
_cell_length_c [8.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiS3]
_chemical_formula_sum '[Ni2 S6]'
_cell_volume [169.1972]
_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  2  0.0357  0.7500  0.6399  1.0
  S  S1  2  0.1999  0.2500  0.9813  1.0
  S  S2  2  0.2022  0.7500  0.4086  1.0
  S  S3  2  0.2475  0.2500  0.7597  1.0
]