data_[Mg2In2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4645]
_cell_length_b [6.1368]
_cell_length_c [9.2032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgInI3]
_chemical_formula_sum '[Mg2 In2 I6]'
_cell_volume [456.2504]
_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  0.4927  0.7500  0.6628  1.0
  In  In1  2  0.0392  0.7500  0.2624  1.0
  I  I2  2  0.1742  0.7500  0.6752  1.0
  I  I3  2  0.2034  0.2500  0.1231  1.0
  I  I4  2  0.4998  0.7500  0.3589  1.0
]