data_[Mg2Ga2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7705]
_cell_length_b [4.1547]
_cell_length_c [7.4110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgGaI4]
_chemical_formula_sum '[Mg2 Ga2 I8]'
_cell_volume [464.8885]
_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  0.0000  0.5000  0.5000  1.0
  Ga  Ga1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.1121  0.0000  0.7710  1.0
  I  I3  4  0.1136  0.5000  0.2881  1.0
]