data_[Ba1Nb1V1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P3]
_cell_length_a [6.2529]
_cell_length_b [6.2529]
_cell_length_c [6.5420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [BaNbVS6]
_chemical_formula_sum '[Ba1 Nb1 V1 S6]'
_cell_volume [221.5167]
_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
[
  Ba  Ba0  1  0.6667  0.3333  0.0900  1.0
  Nb  Nb1  1  0.0000  0.0000  0.5188  1.0
  V  V2  1  0.3333  0.6667  0.5013  1.0
  S  S3  3  0.0405  0.6897  0.7058  1.0
  S  S4  3  0.1590  0.3371  0.2599  1.0
]