data_[Sr12Al4Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [12.2297]
_cell_length_b [4.9562]
_cell_length_c [15.6789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3AlSn3]
_chemical_formula_sum '[Sr12 Al4 Sn12]'
_cell_volume [897.7846]
_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
[
  Sr  Sr0  4  0.0192  0.5000  0.3839  1
  Sr  Sr1  4  0.1035  0.5000  0.9217  1
  Sr  Sr2  4  0.2325  0.5000  0.2294  1
  Al  Al3  4  0.2203  0.0000  0.3910  1
  Sn  Sn4  4  0.0212  0.0000  0.2327  1
  Sn  Sn5  4  0.1111  0.0000  0.0766  1
  Sn  Sn6  4  0.1580  0.0000  0.5492  1
]