data_[Mg8Sn4I24]
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/c]
_cell_length_a [15.0085]
_cell_length_b [13.7244]
_cell_length_c [7.9164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg2SnI6]
_chemical_formula_sum '[Mg8 Sn4 I24]'
_cell_volume [1597.7313]
_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
[
  Mg  Mg0  8  0.1911  0.4190  0.3210  1.0
  Sn  Sn1  4  0.0000  0.1108  0.2500  1.0
  I  I2  8  0.1203  0.0872  0.6359  1.0
  I  I3  8  0.1264  0.2571  0.1256  1.0
  I  I4  8  0.1293  0.4180  0.6262  1.0
]