data_[Ca20Cd8Ga8]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.5564]
_cell_length_b [8.0099]
_cell_length_c [8.0951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca5(CdGa)2]
_chemical_formula_sum '[Ca20 Cd8 Ga8]'
_cell_volume [1073.5256]
_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
[
  Ca  Ca0  16  0.1301  0.1807  0.3210  1
  Ca  Ca1  4  0.0000  0.0000  0.0000  1
  Cd  Cd2  8  0.2135  0.0000  0.0000  1
  Ga  Ga3  8  0.0000  0.1099  0.6129  1
]