data_[Mg2Sn6I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [9.0139]
_cell_length_b [12.9333]
_cell_length_c [8.9522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [MgSn3I8]
_chemical_formula_sum '[Mg2 Sn6 I16]'
_cell_volume [1043.6431]
_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
[
  Mg  Mg0  2  0.0000  0.5000  0.5000  1
  Sn  Sn1  4  0.2500  0.2500  0.2520  1
  Sn  Sn2  2  0.0000  0.5000  0.0000  1
  I  I3  8  0.2375  0.4966  0.2679  1
  I  I4  4  0.0000  0.2510  0.0000  1
  I  I5  4  0.0000  0.2723  0.5000  1
]