data_[Ca12Sb4]
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 [I4/mmm]
_cell_length_a [4.8669]
_cell_length_b [4.8669]
_cell_length_c [22.0602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca3Sb]
_chemical_formula_sum '[Ca12 Sb4]'
_cell_volume [522.5248]
_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  4  0.0000  0.0000  0.1218  1
  Ca  Ca1  4  0.0000  0.5000  0.0000  1
  Ca  Ca2  4  0.0000  0.5000  0.2500  1
  Sb  Sb3  4  0.0000  0.0000  0.3909  1
]