data_[Ba12Te2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0523]
_cell_length_b [13.9387]
_cell_length_c [8.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6TeS5]
_chemical_formula_sum '[Ba12 Te2 S10]'
_cell_volume [849.9940]
_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  8  0.2397  0.3255  0.7449  1.0
  Ba  Ba1  4  0.2391  0.5000  0.2602  1.0
  Te  Te2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.1646  0.5000  1.0
  S  S4  4  0.0000  0.3330  0.0000  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
]