data_[Ba2Sr2Sn2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [7.8223]
_cell_length_b [7.8223]
_cell_length_c [15.0853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [BaSrSnI6]
_chemical_formula_sum '[Ba2 Sr2 Sn2 I12]'
_cell_volume [923.0441]
_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  0.0000  0.0000  0.9999  1.0
  Sr  Sr1  2  0.0000  0.0000  0.3328  1.0
  Sn  Sn2  2  0.0000  0.0000  0.6670  1.0
  I  I3  4  0.1866  0.8134  0.5041  1.0
  I  I4  4  0.1991  0.8009  0.8225  1.0
  I  I5  4  0.2069  0.7931  0.1735  1.0
]