data_[Ba3Ta6Ag6S21]
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
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [6.9711]
_cell_length_b [6.9711]
_cell_length_c [31.2146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [BaTa2Ag2S7]
_chemical_formula_sum '[Ba3 Ta6 Ag6 S21]'
_cell_volume [1313.6952]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5000  1.0
  Ta  Ta1  6  0.0000  0.0000  0.0746  1.0
  Ag  Ag2  6  0.0000  0.0000  0.2420  1.0
  S  S3  18  0.0098  0.3116  0.0990  1.0
  S  S4  3  0.0000  0.0000  0.0000  1.0
]