data_[Tl30Cd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [9.1520]
_cell_length_b [9.1520]
_cell_length_c [16.9577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Tl5Cd2]
_chemical_formula_sum '[Tl30 Cd12]'
_cell_volume [1230.0653]
_cell_formula_units_Z [6]
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
[
  Tl  Tl0  6  0.0000  0.2621  0.5943  1
  Tl  Tl1  6  0.0000  0.2942  0.3866  1
  Tl  Tl2  6  0.0000  0.3722  0.7901  1
  Tl  Tl3  6  0.0000  0.3899  0.0032  1
  Tl  Tl4  4  0.3333  0.6667  0.1402  1
  Tl  Tl5  2  0.0000  0.0000  0.2548  1
  Cd  Cd6  6  0.0000  0.3312  0.1973  1
  Cd  Cd7  4  0.3333  0.6667  0.4029  1
  Cd  Cd8  2  0.0000  0.0000  0.4724  1
]