data_[Cd18In6Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.4724]
_cell_length_b [8.4724]
_cell_length_c [13.0088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Cd3InSn]
_chemical_formula_sum '[Cd18 In6 Sn6]'
_cell_volume [808.6797]
_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
[
  Cd  Cd0  18  0.0042  0.3128  0.4036  1.0
  In  In1  6  0.0000  0.0000  0.2802  1.0
  Sn  Sn2  6  0.0000  0.0000  0.0375  1.0
]