data_[Ba8Zn4Sb4Se20]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2793]
_cell_length_b [19.5171]
_cell_length_c [12.9544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZnSbSe5]
_chemical_formula_sum '[Ba8 Zn4 Sb4 Se20]'
_cell_volume [1081.9382]
_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  0.1076  0.6887  1.0
  Ba  Ba1  4  0.0000  0.1224  0.3066  1.0
  Zn  Zn2  4  0.0000  0.4306  0.4409  1.0
  Sb  Sb3  4  0.0000  0.2180  0.0215  1.0
  Se  Se4  4  0.0000  0.0691  0.0427  1.0
  Se  Se5  4  0.0000  0.2763  0.6679  1.0
  Se  Se6  4  0.0000  0.2997  0.3712  1.0
  Se  Se7  4  0.0000  0.3564  0.0003  1.0
  Se  Se8  4  0.0000  0.4984  0.2841  1.0
]