data_[Ti12Mn2Tl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4149]
_cell_length_b [5.9139]
_cell_length_c [7.2435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6MnTl3]
_chemical_formula_sum '[Ti12 Mn2 Tl6]'
_cell_volume [416.5707]
_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  8  0.1102  0.2389  0.3857  1
  Ti  Ti1  4  0.1949  0.5000  0.7876  1
  Mn  Mn2  2  0.0000  0.5000  0.5000  1
  Tl  Tl3  4  0.2102  0.0000  0.7754  1
  Tl  Tl4  2  0.0000  0.0000  0.0000  1
]