data_[Sr8Hf4Ag4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [4.0348]
_cell_length_b [18.3128]
_cell_length_c [12.8548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2HfAgSe5]
_chemical_formula_sum '[Sr8 Hf4 Ag4 Se20]'
_cell_volume [949.8153]
_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
[
  Sr  Sr0  4  0.0000  0.1139  0.6857  1
  Sr  Sr1  4  0.0000  0.1254  0.3198  1
  Hf  Hf2  4  0.0000  0.2034  0.0184  1
  Ag  Ag3  4  0.0000  0.4434  0.4383  1
  Se  Se4  4  0.0000  0.0573  0.0609  1
  Se  Se5  4  0.0000  0.2873  0.6610  1
  Se  Se6  4  0.0000  0.2994  0.3726  1
  Se  Se7  4  0.0000  0.3491  0.0070  1
  Se  Se8  4  0.0000  0.4955  0.7603  1
]