data_[Mg12I24]
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 [R3m]
_cell_length_a [4.2035]
_cell_length_b [4.2035]
_cell_length_c [94.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgI2]
_chemical_formula_sum '[Mg12 I24]'
_cell_volume [1438.4011]
_cell_formula_units_Z [12]
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  3  0.0000  0.0000  0.0641  1.0
  Mg  Mg1  3  0.0000  0.0000  0.4805  1.0
  Mg  Mg2  3  0.0000  0.0000  0.6470  1.0
  Mg  Mg3  3  0.0000  0.0000  0.8975  1.0
  I  I4  3  0.0000  0.0000  0.1294  1.0
  I  I5  3  0.0000  0.0000  0.2129  1.0
  I  I6  3  0.0000  0.0000  0.2958  1.0
  I  I7  3  0.0000  0.0000  0.3796  1.0
  I  I8  3  0.0000  0.0000  0.5819  1.0
  I  I9  3  0.0000  0.0000  0.7486  1.0
  I  I10  3  0.0000  0.0000  0.8317  1.0
  I  I11  3  0.0000  0.0000  0.9981  1.0
]