data_[Mg2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5503]
_cell_length_b [6.5523]
_cell_length_c [8.8094]
_cell_angle_alpha [72.8132]
_cell_angle_beta [69.6670]
_cell_angle_gamma [73.3851]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgI3]
_chemical_formula_sum '[Mg2 I6]'
_cell_volume [331.5408]
_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  0.1777  0.1778  0.5001  1
  I  I1  2  0.0817  0.7663  0.7262  1
  I  I2  2  0.2311  0.5905  0.2779  1
  I  I3  2  0.4413  0.0818  0.7219  1
]