data_[Ba8Sn4Te4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6249]
_cell_length_b [17.5463]
_cell_length_c [13.0624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SnTeS5]
_chemical_formula_sum '[Ba8 Sn4 Te4 S20]'
_cell_volume [1060.0050]
_cell_formula_units_Z [4]
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  0.1054  0.6948  1.0
  Ba  Ba1  4  0.0000  0.1401  0.3393  1.0
  Sn  Sn2  4  0.0000  0.4447  0.4345  1.0
  Te  Te3  4  0.0000  0.2151  0.0572  1.0
  S  S4  4  0.0000  0.0289  0.0131  1.0
  S  S5  4  0.0000  0.2891  0.6460  1.0
  S  S6  4  0.0000  0.3228  0.3419  1.0
  S  S7  4  0.0000  0.3511  0.0208  1.0
  S  S8  4  0.0000  0.4780  0.7763  1.0
]