data_[Ba8Zn4Sn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0656]
_cell_length_b [18.4016]
_cell_length_c [12.7026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZnSnS5]
_chemical_formula_sum '[Ba8 Zn4 Sn4 S20]'
_cell_volume [950.3333]
_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  0.1138  0.6943  1.0
  Ba  Ba1  4  0.0000  0.1252  0.3088  1.0
  Zn  Zn2  4  0.0000  0.4328  0.4369  1.0
  Sn  Sn3  4  0.0000  0.2138  0.0216  1.0
  S  S4  4  0.0000  0.0740  0.0358  1.0
  S  S5  4  0.0000  0.2838  0.6578  1.0
  S  S6  4  0.0000  0.3027  0.3803  1.0
  S  S7  4  0.0000  0.3488  0.0040  1.0
  S  S8  4  0.0000  0.4984  0.2845  1.0
]