data_[Ba8Sb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [19.3645]
_cell_length_b [8.0915]
_cell_length_c [8.1103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ba2Sb2Se5]
_chemical_formula_sum '[Ba8 Sb8 Se20]'
_cell_volume [1270.8009]
_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  0.1078  0.5137  0.9856  1.0
  Sb  Sb1  4  0.0000  0.0000  0.9905  1.0
  Sb  Sb2  4  0.2500  0.0262  0.9262  1.0
  Se  Se3  8  0.0177  0.2319  0.7661  1.0
  Se  Se4  8  0.1437  0.6009  0.5888  1.0
  Se  Se5  4  0.2500  0.1861  0.5664  1.0
]