data_[Ba8Tl4Ga4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1998]
_cell_length_b [20.4148]
_cell_length_c [12.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TlGaSe5]
_chemical_formula_sum '[Ba8 Tl4 Ga4 Se20]'
_cell_volume [1103.3281]
_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  0.1147  0.6822  1.0
  Ba  Ba1  4  0.0000  0.1158  0.2963  1.0
  Tl  Tl2  4  0.0000  0.2271  0.0243  1.0
  Ga  Ga3  4  0.0000  0.4387  0.4453  1.0
  Se  Se4  4  0.0000  0.0389  0.0485  1.0
  Se  Se5  4  0.0000  0.2814  0.6741  1.0
  Se  Se6  4  0.0000  0.3233  0.3846  1.0
  Se  Se7  4  0.0000  0.3572  0.9897  1.0
  Se  Se8  4  0.0000  0.4937  0.2792  1.0
]