data_[Cd4As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.7411]
_cell_length_b [7.7411]
_cell_length_c [6.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CdAs3]
_chemical_formula_sum '[Cd4 As12]'
_cell_volume [349.7603]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.0000  1
  Cd  Cd1  2  0.3333  0.6667  0.2500  1
  As  As2  6  0.0000  0.5000  0.0000  1
  As  As3  6  0.1768  0.3536  0.7500  1
]