data_[Ba8Te4Au4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2556]
_cell_length_b [19.4395]
_cell_length_c [13.1854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TeAuSe5]
_chemical_formula_sum '[Ba8 Te4 Au4 Se20]'
_cell_volume [1090.7874]
_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  0.1152  0.7019  1.0
  Ba  Ba1  4  0.0000  0.1226  0.3176  1.0
  Te  Te2  4  0.0000  0.2103  0.0145  1.0
  Au  Au3  4  0.0000  0.4725  0.4464  1.0
  Se  Se4  4  0.0000  0.0438  0.0459  1.0
  Se  Se5  4  0.0000  0.2858  0.6609  1.0
  Se  Se6  4  0.0000  0.2925  0.3652  1.0
  Se  Se7  4  0.0000  0.3470  0.0097  1.0
  Se  Se8  4  0.0000  0.4962  0.7617  1.0
]