data_[Ba2Al8Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5561]
_cell_length_b [10.8178]
_cell_length_c [7.4278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba(Al2Sn3)2]
_chemical_formula_sum '[Ba2 Al8 Sn12]'
_cell_volume [617.2019]
_cell_formula_units_Z [2]
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  0.4959  0.5000  0.9904  1
  Al  Al1  4  0.1122  0.3028  0.0021  1
  Al  Al2  2  0.0917  0.5000  0.3891  1
  Al  Al3  2  0.1794  0.0000  0.6018  1
  Sn  Sn4  4  0.2558  0.2414  0.5104  1
  Sn  Sn5  4  0.3335  0.1617  0.0066  1
  Sn  Sn6  2  0.0035  0.5000  0.6658  1
  Sn  Sn7  2  0.3260  0.5000  0.3141  1
]