data_[Cd6In6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3641]
_cell_length_b [3.3128]
_cell_length_c [8.9319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CdIn]
_chemical_formula_sum '[Cd6 In6]'
_cell_volume [305.7162]
_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  2  0.0010  0.0000  0.9664  1.0
  Cd  Cd1  2  0.1200  0.5000  0.7429  1.0
  Cd  Cd2  2  0.3167  0.0000  0.6534  1.0
  In  In3  2  0.1462  0.5000  0.3070  1.0
  In  In4  2  0.3038  0.0000  0.0766  1.0
  In  In5  2  0.4456  0.5000  0.4203  1.0
]