data_[Ti9Tl6Zn6]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.6391]
_cell_length_b [4.6391]
_cell_length_c [21.6229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti3(TlZn)2]
_chemical_formula_sum '[Ti9 Tl6 Zn6]'
_cell_volume [403.0032]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0974  1
  Ti  Ti1  3  0.0000  0.0000  0.3716  1
  Ti  Ti2  3  0.0000  0.0000  0.6483  1
  Tl  Tl3  3  0.0000  0.0000  0.2365  1
  Tl  Tl4  3  0.0000  0.0000  0.7825  1
  Zn  Zn5  3  0.0000  0.0000  0.5097  1
  Zn  Zn6  3  0.0000  0.0000  0.9791  1
]