data_[Ni24P8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.4158]
_cell_length_b [8.0761]
_cell_length_c [5.5520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ni3PS]
_chemical_formula_sum '[Ni24 P8 S8]'
_cell_volume [511.8715]
_cell_formula_units_Z [8]
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  16  0.1115  0.1669  0.5261  1
  Ni  Ni1  8  0.1133  0.5000  0.0000  1
  P  P2  4  0.0000  0.0312  0.2500  1
  P  P3  4  0.0000  0.3521  0.7500  1
  S  S4  8  0.2134  0.3362  0.2500  1
]