data_[Ba2Hf2Ag4Se8]
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 [I222]
_cell_length_a [6.8855]
_cell_length_b [7.8164]
_cell_length_c [8.6892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [BaHf(AgSe2)2]
_chemical_formula_sum '[Ba2 Hf2 Ag4 Se8]'
_cell_volume [467.6565]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf1  2  0.0000  0.5000  0.0000  1.0
  Ag  Ag2  4  0.0000  0.0000  0.3334  1.0
  Se  Se3  8  0.1992  0.3047  0.8273  1.0
]