data_[Ba6Ta4S14]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.9120]
_cell_length_b [25.5230]
_cell_length_c [4.7953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba3Ta2S7]
_chemical_formula_sum '[Ba6 Ta4 S14]'
_cell_volume [601.1772]
_cell_formula_units_Z [2]
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  4  0.0000  0.3202  0.5000  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Ta  Ta2  4  0.0000  0.0973  0.0000  1.0
  S  S3  4  0.0000  0.0972  0.5000  1.0
  S  S4  4  0.0000  0.1954  0.0000  1.0
  S  S5  4  0.0000  0.4056  0.0000  1.0
  S  S6  2  0.0000  0.0000  0.0000  1.0
]