data_[Tl6Cd6]
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 [Cm]
_cell_length_a [12.4204]
_cell_length_b [3.3065]
_cell_length_c [8.6530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCd]
_chemical_formula_sum '[Tl6 Cd6]'
_cell_volume [337.6840]
_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  2  0.2909  0.0000  0.6461  1.0
  Tl  Tl1  2  0.2986  0.0000  0.0439  1.0
  Tl  Tl2  2  0.4659  0.5000  0.4059  1.0
  Cd  Cd3  2  0.0249  0.0000  0.0192  1.0
  Cd  Cd4  2  0.0738  0.5000  0.7458  1.0
  Cd  Cd5  2  0.1793  0.5000  0.3057  1.0
]