data_[Ti8Tl2B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2249]
_cell_length_b [3.2249]
_cell_length_c [25.0238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ti4TlB3]
_chemical_formula_sum '[Ti8 Tl2 B6]'
_cell_volume [225.3851]
_cell_formula_units_Z [2]
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
[
  Ti  Ti0  4  0.0000  0.0000  0.1506  1
  Ti  Ti1  4  0.3333  0.6667  0.0535  1
  Tl  Tl2  2  0.3333  0.6667  0.2500  1
  B  B3  4  0.3333  0.6667  0.6054  1
  B  B4  2  0.0000  0.0000  0.0000  1
]