data_[Ba20Zn8]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8446]
_cell_length_b [7.9267]
_cell_length_c [8.5594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5Zn2]
_chemical_formula_sum '[Ba20 Zn8]'
_cell_volume [1335.4054]
_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  8  0.0934  0.1106  0.4273  1.0
  Ba  Ba1  8  0.2164  0.4294  0.8115  1.0
  Ba  Ba2  4  0.0000  0.4306  0.7500  1.0
  Zn  Zn3  8  0.1089  0.2949  0.0718  1.0
]