data_[Ba8Tl4Bi4Te20]
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
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6877]
_cell_length_b [20.8654]
_cell_length_c [14.1521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TlBiTe5]
_chemical_formula_sum '[Ba8 Tl4 Bi4 Te20]'
_cell_volume [1384.2144]
_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  0.1144  0.6847  1.0
  Ba  Ba1  4  0.0000  0.1292  0.3118  1.0
  Tl  Tl2  4  0.0000  0.4400  0.4447  1.0
  Bi  Bi3  4  0.0000  0.2142  0.0197  1.0
  Te  Te4  4  0.0000  0.0487  0.0682  1.0
  Te  Te5  4  0.0000  0.2826  0.6681  1.0
  Te  Te6  4  0.0000  0.3067  0.3613  1.0
  Te  Te7  4  0.0000  0.3567  0.0002  1.0
  Te  Te8  4  0.0000  0.4955  0.7652  1.0
]