data_[Ca4Nd12Sb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.5229]
_cell_length_b [9.5229]
_cell_length_c [9.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Ca(NdSb)3]
_chemical_formula_sum '[Ca4 Nd12 Sb12]'
_cell_volume [863.5778]
_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  0.0707  0.5707  0.9293  1
  Nd  Nd1  4  0.0720  0.4280  0.5720  1
  Nd  Nd2  4  0.1778  0.8222  0.3222  1
  Nd  Nd3  4  0.1812  0.1812  0.1812  1
  Sb  Sb4  12  0.0013  0.2500  0.8771  1
]