data_[Ca12Sb12Pd12]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.6771]
_cell_length_b [22.2852]
_cell_length_c [8.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaSbPd]
_chemical_formula_sum '[Ca12 Sb12 Pd12]'
_cell_volume [834.1338]
_cell_formula_units_Z [12]
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  0.0000  0.1690  0.5448  1.0
  Ca  Ca1  4  0.0000  0.3338  0.4604  1.0
  Ca  Ca2  2  0.0000  0.0000  0.4631  1.0
  Ca  Ca3  2  0.0000  0.5000  0.5533  1.0
  Sb  Sb4  4  0.0000  0.0679  0.8455  1.0
  Sb  Sb5  4  0.0000  0.2336  0.1605  1.0
  Sb  Sb6  4  0.0000  0.4010  0.8465  1.0
  Pd  Pd7  4  0.0000  0.1050  0.1716  1.0
  Pd  Pd8  4  0.0000  0.2708  0.8335  1.0
  Pd  Pd9  4  0.0000  0.4308  0.1767  1.0
]