data_[Ba6Sb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.7588]
_cell_length_b [4.4696]
_cell_length_c [12.6620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaSb2]
_chemical_formula_sum '[Ba6 Sb12]'
_cell_volume [655.2359]
_cell_formula_units_Z [6]
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
[
  Ba  Ba0  2  0.0589  0.2500  0.7669  1.0
  Ba  Ba1  2  0.2852  0.7500  0.5604  1.0
  Ba  Ba2  2  0.3796  0.2500  0.0885  1.0
  Sb  Sb3  2  0.0547  0.2500  0.4500  1.0
  Sb  Sb4  2  0.0703  0.2500  0.0509  1.0
  Sb  Sb5  2  0.2546  0.7500  0.2741  1.0
  Sb  Sb6  2  0.2918  0.7500  0.8669  1.0
  Sb  Sb7  2  0.3993  0.2500  0.3697  1.0
  Sb  Sb8  2  0.4066  0.2500  0.7719  1.0
]