data_[Ti8Tl2Bi2]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2731]
_cell_length_b [5.8547]
_cell_length_c [7.7273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti4TlBi]
_chemical_formula_sum '[Ti8 Tl2 Bi2]'
_cell_volume [236.6845]
_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  0.1541  0.5013  0.6721  1.0
  Ti  Ti1  2  0.0091  0.7500  0.0343  1.0
  Ti  Ti2  2  0.2937  0.2500  0.2913  1.0
  Tl  Tl3  2  0.5000  0.0000  0.0000  1.0
  Bi  Bi4  2  0.3436  0.7500  0.3811  1.0
]