data_[Ti12Nb4Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0045]
_cell_length_b [3.4890]
_cell_length_c [9.8083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3NbTl]
_chemical_formula_sum '[Ti12 Nb4 Tl4]'
_cell_volume [376.1391]
_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
[
  Ti  Ti0  4  0.0443  0.0000  0.6383  1.0
  Ti  Ti1  4  0.0629  0.5000  0.1704  1.0
  Ti  Ti2  4  0.2462  0.0000  0.2694  1.0
  Nb  Nb3  4  0.1465  0.5000  0.4500  1.0
  Tl  Tl4  4  0.1415  0.0000  0.9399  1.0
]