data_[Ba4Sr2I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0160]
_cell_length_b [9.1598]
_cell_length_c [13.8467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2SrI6]
_chemical_formula_sum '[Ba4 Sr2 I12]'
_cell_volume [839.3252]
_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  4  0.2201  0.6085  0.2558  1.0
  Sr  Sr1  2  0.5000  0.0000  0.5000  1.0
  I  I2  4  0.0960  0.6769  0.9305  1.0
  I  I3  4  0.2749  0.1817  0.9403  1.0
  I  I4  4  0.3667  0.5438  0.7333  1.0
]