data_[Nb4V4S4]
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 [C2/m]
_cell_length_a [9.2721]
_cell_length_b [3.2496]
_cell_length_c [6.5396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbVS]
_chemical_formula_sum '[Nb4 V4 S4]'
_cell_volume [181.3316]
_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  0.1239  0.0000  0.2888  1
  V  V1  4  0.1305  0.5000  0.9345  1
  S  S2  4  0.1556  0.0000  0.6932  1
]