data_[Ba2Al1Sn3]
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 [Pmm2]
_cell_length_a [4.8062]
_cell_length_b [5.0504]
_cell_length_c [8.5691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba2AlSn3]
_chemical_formula_sum '[Ba2 Al1 Sn3]'
_cell_volume [207.9998]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4956  1
  Ba  Ba1  1  0.5000  0.0000  0.0043  1
  Al  Al2  1  0.5000  0.5000  0.6689  1
  Sn  Sn3  1  0.0000  0.5000  0.1621  1
  Sn  Sn4  1  0.0000  0.5000  0.8167  1
  Sn  Sn5  1  0.5000  0.5000  0.3524  1
]