data_[Ba8Hf4Ag4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1175]
_cell_length_b [19.6569]
_cell_length_c [13.1455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HfAgSe5]
_chemical_formula_sum '[Ba8 Hf4 Ag4 Se20]'
_cell_volume [1063.9511]
_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  0.1195  0.7039  1.0
  Ba  Ba1  4  0.0000  0.1247  0.3132  1.0
  Hf  Hf2  4  0.0000  0.2162  0.0132  1.0
  Ag  Ag3  4  0.0000  0.4518  0.4420  1.0
  Se  Se4  4  0.0000  0.0788  0.0488  1.0
  Se  Se5  4  0.0000  0.2872  0.6515  1.0
  Se  Se6  4  0.0000  0.2937  0.3751  1.0
  Se  Se7  4  0.0000  0.3492  0.0109  1.0
  Se  Se8  4  0.0000  0.4988  0.7654  1.0
]