data_[Ba4Ta4S14]
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 [C2/m]
_cell_length_a [9.9541]
_cell_length_b [12.2919]
_cell_length_c [6.4068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ta2S7]
_chemical_formula_sum '[Ba4 Ta4 S14]'
_cell_volume [768.8602]
_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  0.2947  0.5000  1.0
  Ta  Ta1  4  0.2204  0.0000  0.9221  1.0
  S  S2  8  0.2498  0.3483  0.2645  1.0
  S  S3  4  0.1255  0.5000  0.7691  1.0
  S  S4  2  0.0000  0.0000  0.0000  1.0
]