data_[Nb4P8S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [12.1912]
_cell_length_b [12.1912]
_cell_length_c [7.3320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [Nb(PS4)2]
_chemical_formula_sum '[Nb4 P8 S32]'
_cell_volume [1089.7197]
_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
[
  Nb  Nb0  4  0.0838  0.4162  0.2500  1
  P  P1  8  0.0753  0.1730  0.4247  1
  S  S2  8  0.0095  0.7748  0.2062  1
  S  S3  8  0.0205  0.8552  0.6625  1
  S  S4  8  0.0585  0.5586  0.4957  1
  S  S5  8  0.1852  0.2859  0.4951  1
]