data_[Ba8Zr4Zn4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1707]
_cell_length_b [18.9696]
_cell_length_c [13.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZrZnSe5]
_chemical_formula_sum '[Ba8 Zr4 Zn4 Se20]'
_cell_volume [1044.1260]
_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  0.1146  0.6896  1.0
  Ba  Ba1  4  0.0000  0.1252  0.3118  1.0
  Zr  Zr2  4  0.0000  0.2087  0.0160  1.0
  Zn  Zn3  4  0.0000  0.4379  0.4443  1.0
  Se  Se4  4  0.0000  0.0634  0.0481  1.0
  Se  Se5  4  0.0000  0.2881  0.6522  1.0
  Se  Se6  4  0.0000  0.3039  0.3747  1.0
  Se  Se7  4  0.0000  0.3473  0.0041  1.0
  Se  Se8  4  0.0000  0.4977  0.2832  1.0
]