data_[Ba12Dy6Ta6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Dy  1.2200  1.7500  1.1310
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.0472]
_cell_length_b [7.0472]
_cell_length_c [37.7092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2DyTaS6]
_chemical_formula_sum '[Ba12 Dy6 Ta6 S36]'
_cell_volume [1621.8333]
_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  0.1360  1.0
  Ba  Ba1  6  0.0000  0.0000  0.3017  1.0
  Dy  Dy2  6  0.0000  0.0000  0.4138  1.0
  Ta  Ta3  3  -0.0000  -0.0000  0.5000  1.0
  Ta  Ta4  3  0.0000  0.0000  0.0000  1.0
  S  S5  18  0.0033  0.5017  0.1284  1.0
  S  S6  18  0.0099  0.5050  0.7043  1.0
]