data_[Ba12Ta6V6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.8631]
_cell_length_b [6.8631]
_cell_length_c [34.1893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2TaVS6]
_chemical_formula_sum '[Ba12 Ta6 V6 S36]'
_cell_volume [1394.6190]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1231  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2922  1.0
  Ta  Ta2  3  -0.0000  -0.0000  0.5000  1.0
  Ta  Ta3  3  0.0000  0.0000  0.0000  1.0
  V  V4  6  0.0000  0.0000  0.4134  1.0
  S  S5  18  0.0007  0.5003  0.2922  1.0
  S  S6  18  0.0052  0.5026  0.1232  1.0
]