data_[Ba8Ni12Sb20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.2438]
_cell_length_b [14.8112]
_cell_length_c [6.6743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Ni3Sb5]
_chemical_formula_sum '[Ba8 Ni12 Sb20]'
_cell_volume [1012.6422]
_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
[
  Ba  Ba0  8  0.2241  0.1381  0.0000  1.0
  Ni  Ni1  8  0.1156  0.3924  0.0000  1.0
  Ni  Ni2  4  0.0000  0.0000  0.2500  1.0
  Sb  Sb3  8  0.0000  0.2853  0.2500  1.0
  Sb  Sb4  8  0.1339  0.0919  0.5000  1.0
  Sb  Sb5  4  0.0000  0.5000  0.2500  1.0
]