data_[Ni5S4]
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 [P31m]
_cell_length_a [6.4445]
_cell_length_b [6.4445]
_cell_length_c [17.2665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Ni5S4]
_chemical_formula_sum '[Ni5 S4]'
_cell_volume [621.0302]
_cell_formula_units_Z [1]
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  3  0.0000  0.7609  0.4941  1
  Ni  Ni1  2  0.3333  0.6667  0.5012  1
  S  S2  3  0.0000  0.3783  0.5366  1
  S  S3  1  0.0000  0.0000  0.4054  1
]