data_[Ba8Hf4Ag4Te20]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4044]
_cell_length_b [20.5919]
_cell_length_c [13.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HfAgTe5]
_chemical_formula_sum '[Ba8 Hf4 Ag4 Te20]'
_cell_volume [1267.4401]
_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  0.1204  0.6974  1.0
  Ba  Ba1  4  0.0000  0.1217  0.3215  1.0
  Hf  Hf2  4  0.0000  0.1947  0.0187  1.0
  Ag  Ag3  4  0.0000  0.4297  0.4310  1.0
  Te  Te4  4  0.0000  0.0555  0.0497  1.0
  Te  Te5  4  0.0000  0.2941  0.6584  1.0
  Te  Te6  4  0.0000  0.2969  0.3738  1.0
  Te  Te7  4  0.0000  0.3378  0.0115  1.0
  Te  Te8  4  0.0000  0.4993  0.7620  1.0
]