data_[Ba4Al2Sn6]
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 [13.5635]
_cell_length_b [4.7052]
_cell_length_c [8.1665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2AlSn3]
_chemical_formula_sum '[Ba4 Al2 Sn6]'
_cell_volume [417.1056]
_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  0.2494  0.5000  0.2529  1
  Ba  Ba1  2  0.2559  0.0000  0.7513  1
  Al  Al2  2  0.4616  0.0000  0.6298  1
  Sn  Sn3  2  0.0350  0.0000  0.8546  1
  Sn  Sn4  2  0.0428  0.5000  0.3898  1
  Sn  Sn5  2  0.4553  0.5000  0.1216  1
]