data_[Nb4V4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6497]
_cell_length_b [3.2180]
_cell_length_c [13.6612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbVS2]
_chemical_formula_sum '[Nb4 V4 S8]'
_cell_volume [248.3693]
_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  0.0805  0.7500  0.1901  1.0
  V  V1  4  0.0573  0.7500  0.4162  1.0
  S  S2  4  0.2413  0.2500  0.3150  1.0
  S  S3  4  0.2459  0.2500  0.0634  1.0
]