data_[Ca12Cd8Ga16]
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 [Cm]
_cell_length_a [11.0121]
_cell_length_b [4.7021]
_cell_length_c [16.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca3(CdGa2)2]
_chemical_formula_sum '[Ca12 Cd8 Ga16]'
_cell_volume [840.4751]
_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  2  0.0557  0.0000  0.9027  1.0
  Ca  Ca1  2  0.1106  0.5000  0.4297  1.0
  Ca  Ca2  2  0.2233  0.5000  0.2384  1.0
  Ca  Ca3  2  0.2747  0.0000  0.7600  1.0
  Ca  Ca4  2  0.3896  0.0000  0.5706  1.0
  Ca  Ca5  2  0.4451  0.5000  0.0997  1.0
  Cd  Cd6  2  0.0920  0.0000  0.5714  1.0
  Cd  Cd7  2  0.2542  0.5000  0.9013  1.0
  Cd  Cd8  2  0.3804  0.0000  0.9644  1.0
  Cd  Cd9  2  0.4273  0.0000  0.2401  1.0
  Ga  Ga10  2  0.0463  0.0000  0.3004  1.0
  Ga  Ga11  2  0.0690  0.5000  0.7541  1.0
  Ga  Ga12  2  0.1332  0.5000  0.0423  1.0
  Ga  Ga13  2  0.2111  0.5000  0.6324  1.0
  Ga  Ga14  2  0.2361  0.0000  0.0942  1.0
  Ga  Ga15  2  0.2903  0.0000  0.3716  1.0
  Ga  Ga16  2  0.4059  0.5000  0.4227  1.0
  Ga  Ga17  2  0.4552  0.5000  0.7038  1.0
]