data_[Ca4Sb12]
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 [C2/m]
_cell_length_a [9.8750]
_cell_length_b [8.4310]
_cell_length_c [6.2732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSb3]
_chemical_formula_sum '[Ca4 Sb12]'
_cell_volume [486.7290]
_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  0.1621  0.5000  0.8051  1.0
  Sb  Sb1  8  0.1378  0.2857  0.2777  1.0
  Sb  Sb2  4  0.0315  0.0000  0.7440  1.0
]