data_[Ba8Al4Sb4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  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 [4.2458]
_cell_length_b [18.9398]
_cell_length_c [13.6386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2AlSbSe5]
_chemical_formula_sum '[Ba8 Al4 Sb4 Se20]'
_cell_volume [1096.7386]
_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  0.1163  0.6870  1.0
  Ba  Ba1  4  0.0000  0.1278  0.3287  1.0
  Al  Al2  4  0.0000  0.4442  0.4245  1.0
  Sb  Sb3  4  0.0000  0.2046  0.0327  1.0
  Se  Se4  4  0.0000  0.0306  0.0174  1.0
  Se  Se5  4  0.0000  0.2906  0.6729  1.0
  Se  Se6  4  0.0000  0.3193  0.3798  1.0
  Se  Se7  4  0.0000  0.3447  0.0097  1.0
  Se  Se8  4  0.0000  0.4964  0.7713  1.0
]