data_[Ca32Sb22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [12.3115]
_cell_length_b [12.3178]
_cell_length_c [11.3397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Ca16Sb11]
_chemical_formula_sum '[Ca32 Sb22]'
_cell_volume [1719.6578]
_cell_formula_units_Z [2]
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  4  0.0706  0.7937  0.3120  1
  Ca  Ca1  4  0.0759  0.7897  0.7113  1
  Ca  Ca2  4  0.0879  0.2076  0.9987  1
  Ca  Ca3  4  0.1315  0.3688  0.5012  1
  Ca  Ca4  4  0.2015  0.0693  0.6822  1
  Ca  Ca5  4  0.2079  0.9124  0.0005  1
  Ca  Ca6  4  0.2092  0.0757  0.2886  1
  Ca  Ca7  2  0.0000  0.5000  0.1396  1
  Ca  Ca8  2  0.0000  0.5000  0.7860  1
  Sb  Sb9  4  0.1258  0.6257  0.5128  1
  Sb  Sb10  4  0.1453  0.6455  0.9663  1
  Sb  Sb11  4  0.1651  0.3359  0.2362  1
  Sb  Sb12  4  0.1791  0.3193  0.7626  1
  Sb  Sb13  2  0.0000  0.0000  0.1496  1
  Sb  Sb14  2  0.0000  0.0000  0.4940  1
  Sb  Sb15  2  0.0000  0.0000  0.8465  1
]