data_[Ba2Ta4S12]
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 [11.9414]
_cell_length_b [4.7450]
_cell_length_c [9.4826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(TaS3)2]
_chemical_formula_sum '[Ba2 Ta4 S12]'
_cell_volume [496.8073]
_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  2  0.0000  0.0000  0.5000  1
  Ta  Ta1  4  0.1739  0.0000  0.1139  1
  S  S2  4  0.0023  0.0000  0.1688  1
  S  S3  4  0.1859  0.5000  0.6423  1
  S  S4  4  0.1925  0.5000  0.0492  1
]