data_[Ba8Sn4Te4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.8044]
_cell_length_b [18.7903]
_cell_length_c [13.0045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SnTeSe5]
_chemical_formula_sum '[Ba8 Sn4 Te4 Se20]'
_cell_volume [1173.9885]
_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  0.1057  0.6929  1.0
  Ba  Ba1  4  0.0000  0.1366  0.3192  1.0
  Sn  Sn2  4  0.0000  0.4333  0.4478  1.0
  Te  Te3  4  0.0000  0.2218  0.0479  1.0
  Se  Se4  4  0.0000  0.0491  0.0431  1.0
  Se  Se5  4  0.0000  0.2829  0.6455  1.0
  Se  Se6  4  0.0000  0.3176  0.3374  1.0
  Se  Se7  4  0.0000  0.3578  0.0071  1.0
  Se  Se8  4  0.0000  0.4856  0.7831  1.0
]