data_[Ca84Cd16Bi72]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0170]
_cell_length_b [17.1965]
_cell_length_c [17.6799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca21(Cd2Bi9)2]
_chemical_formula_sum '[Ca84 Cd16 Bi72]'
_cell_volume [5473.7797]
_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  8  0.0543  0.3748  0.6162  1
  Ca  Ca1  8  0.0720  0.3301  0.8462  1
  Ca  Ca2  8  0.0856  0.1575  0.3523  1
  Ca  Ca3  8  0.0879  0.1627  0.1448  1
  Ca  Ca4  8  0.1128  0.1194  0.5743  1
  Ca  Ca5  8  0.1148  0.3733  0.0573  1
  Ca  Ca6  8  0.1369  0.1328  0.9382  1
  Ca  Ca7  8  0.1543  0.3385  0.4330  1
  Ca  Ca8  8  0.2475  0.1747  0.7567  1
  Ca  Ca9  4  0.0936  0.5000  0.2542  1
  Ca  Ca10  4  0.2319  0.5000  0.9066  1
  Ca  Ca11  4  0.2449  0.5000  0.5796  1
  Cd  Cd12  8  0.2302  0.3736  0.7520  1
  Cd  Cd13  4  0.0044  0.0000  0.7987  1
  Cd  Cd14  4  0.1572  0.0000  0.7539  1
  Bi  Bi15  8  0.0697  0.1545  0.7553  1
  Bi  Bi16  8  0.0786  0.3182  0.2550  1
  Bi  Bi17  8  0.2315  0.2998  0.6008  1
  Bi  Bi18  8  0.2431  0.2985  0.9097  1
  Bi  Bi19  4  0.0000  0.2426  0.0000  1
  Bi  Bi20  4  0.0000  0.2442  0.5000  1
  Bi  Bi21  4  0.0366  0.5000  0.9209  1
  Bi  Bi22  4  0.0523  0.0000  0.4323  1
  Bi  Bi23  4  0.0693  0.0000  0.0540  1
  Bi  Bi24  4  0.0763  0.5000  0.4630  1
  Bi  Bi25  4  0.1105  0.5000  0.7407  1
  Bi  Bi26  4  0.1532  0.0000  0.2562  1
  Bi  Bi27  4  0.2357  0.5000  0.1110  1
  Bi  Bi28  4  0.2480  0.5000  0.3796  1
]