data_[Ba4La8Zn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.0176]
_cell_length_b [8.0176]
_cell_length_c [13.7595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaLa2ZnS5]
_chemical_formula_sum '[Ba4 La8 Zn4 S20]'
_cell_volume [884.4893]
_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  0.0000  0.2500  1.0
  La  La1  8  0.1635  0.3365  0.0000  1.0
  Zn  Zn2  4  0.0000  0.5000  0.2500  1.0
  S  S3  16  0.1495  0.3505  0.3646  1.0
  S  S4  4  0.0000  0.0000  0.0000  1.0
]