data_[Ba8Tl4In8]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7152]
_cell_length_b [5.2795]
_cell_length_c [12.7268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2TlIn2]
_chemical_formula_sum '[Ba8 Tl4 In8]'
_cell_volume [751.9164]
_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  0.0129  0.0000  0.3322  1.0
  Ba  Ba1  4  0.1895  0.0000  0.1097  1.0
  Tl  Tl2  4  0.2192  0.5000  0.3444  1.0
  In  In3  4  0.0215  0.5000  0.8917  1.0
  In  In4  4  0.1396  0.5000  0.5512  1.0
]