data_[Mg4Sn2I12]
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 [C2/m]
_cell_length_a [16.7237]
_cell_length_b [4.2989]
_cell_length_c [11.2949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2SnI6]
_chemical_formula_sum '[Mg4 Sn2 I12]'
_cell_volume [758.2149]
_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  4  0.1701  0.5000  0.3398  1
  Sn  Sn1  2  0.0000  0.0000  0.0000  1
  I  I2  4  0.0400  0.0000  0.2996  1
  I  I3  4  0.1510  0.5000  0.0692  1
  I  I4  4  0.1994  0.5000  0.6125  1
]