data_[Ca3Cd3In6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2952]
_cell_length_b [4.2952]
_cell_length_c [22.8374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaCdIn2]
_chemical_formula_sum '[Ca3 Cd3 In6]'
_cell_volume [364.8778]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.3329  1
  Cd  Cd1  3  0.0000  0.0000  0.5002  1
  In  In2  3  0.0000  0.0000  0.7629  1
  In  In3  3  0.0000  0.0000  0.9040  1
]