data_[Mg4I4O14]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0638]
_cell_length_b [8.3831]
_cell_length_c [5.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2I2O7]
_chemical_formula_sum '[Mg4 I4 O14]'
_cell_volume [352.5408]
_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  4  0.0000  0.3126  0.5000  1.0
  I  I1  4  0.2452  0.5000  0.1382  1.0
  O  O2  8  0.1951  0.1724  0.6762  1.0
  O  O3  4  0.0028  0.5000  0.7277  1.0
  O  O4  2  0.0000  0.0000  0.0000  1.0
]