data_[Ti45Cd6In6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.1772]
_cell_length_b [9.1772]
_cell_length_c [14.5432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti15(CdIn)2]
_chemical_formula_sum '[Ti45 Cd6 In6]'
_cell_volume [1060.7511]
_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  18  0.0000  0.3038  0.0000  1
  Ti  Ti1  18  0.0256  0.5128  0.1382  1
  Ti  Ti2  9  0.0000  0.5000  0.5000  1
  Cd  Cd3  6  0.0000  0.0000  0.0977  1
  In  In4  6  0.0000  0.0000  0.3207  1
]