data_[Ba12Ta6Al6S36]
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
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.8865]
_cell_length_b [6.8865]
_cell_length_c [34.3022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2TaAlS6]
_chemical_formula_sum '[Ba12 Ta6 Al6 S36]'
_cell_volume [1408.8032]
_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  0.1229  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2932  1.0
  Ta  Ta2  6  0.0000  0.0000  0.4143  1.0
  Al  Al3  3  -0.0000  -0.0000  0.5000  1.0
  Al  Al4  3  0.0000  0.0000  0.0000  1.0
  S  S5  18  0.0047  0.5024  0.7072  1.0
  S  S6  18  0.0077  0.5038  0.1247  1.0
]