data_[Ba8Sn4Sb4Se20]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6554]
_cell_length_b [19.1037]
_cell_length_c [12.9157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SnSbSe5]
_chemical_formula_sum '[Ba8 Sn4 Sb4 Se20]'
_cell_volume [1148.6611]
_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  0.3728  0.8084  1
  Ba  Ba1  4  0.0000  0.3850  0.1873  1
  Sn  Sn2  4  0.0000  0.0606  0.9533  1
  Sb  Sb3  4  0.0000  0.2820  0.5252  1
  Se  Se4  4  0.0000  0.0019  0.2742  1
  Se  Se5  4  0.0000  0.1447  0.5004  1
  Se  Se6  4  0.0000  0.1880  0.8678  1
  Se  Se7  4  0.0000  0.2146  0.1606  1
  Se  Se8  4  0.0000  0.4570  0.5468  1
]