data_[Ba8Sn4Sb4S20]
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
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4981]
_cell_length_b [18.2120]
_cell_length_c [12.4903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SnSbS5]
_chemical_formula_sum '[Ba8 Sn4 Sb4 S20]'
_cell_volume [1023.1931]
_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  0.1140  0.6881  1.0
  Ba  Ba1  4  0.0000  0.1285  0.3085  1.0
  Sn  Sn2  4  0.0000  0.4424  0.4547  1.0
  Sb  Sb3  4  0.0000  0.2181  0.0249  1.0
  S  S4  4  0.0000  0.0400  0.0412  1.0
  S  S5  4  0.0000  0.2859  0.6576  1.0
  S  S6  4  0.0000  0.3147  0.3702  1.0
  S  S7  4  0.0000  0.3528  0.0013  1.0
  S  S8  4  0.0000  0.4973  0.7775  1.0
]