data_[Ba4Tl12Sb8]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5277]
_cell_length_b [5.0856]
_cell_length_c [10.7794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTl3Sb2]
_chemical_formula_sum '[Ba4 Tl12 Sb8]'
_cell_volume [879.4764]
_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  0.1441  0.0000  0.0586  1.0
  Tl  Tl1  4  0.0206  0.0000  0.3397  1.0
  Tl  Tl2  4  0.1095  0.5000  0.6156  1.0
  Tl  Tl3  4  0.2061  0.5000  0.3943  1.0
  Sb  Sb4  4  0.0149  0.5000  0.1432  1.0
  Sb  Sb5  4  0.2023  0.0000  0.7881  1.0
]