data_[Ba12Al4Sn12]
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 [C2/m]
_cell_length_a [12.9280]
_cell_length_b [5.1235]
_cell_length_c [16.3257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3AlSn3]
_chemical_formula_sum '[Ba12 Al4 Sn12]'
_cell_volume [1015.1019]
_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  4  0.0212  0.5000  0.3881  1
  Ba  Ba1  4  0.1031  0.5000  0.9211  1
  Ba  Ba2  4  0.2370  0.5000  0.2322  1
  Al  Al3  4  0.2228  0.0000  0.3928  1
  Sn  Sn4  4  0.0327  0.0000  0.2350  1
  Sn  Sn5  4  0.1049  0.0000  0.0773  1
  Sn  Sn6  4  0.1688  0.0000  0.5467  1
]