data_[Mg1In2Sn1I6]
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
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [8.3505]
_cell_length_b [8.3505]
_cell_length_c [6.7421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MgIn2SnI6]
_chemical_formula_sum '[Mg1 In2 Sn1 I6]'
_cell_volume [470.1339]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5921  1.0
  In  In1  2  0.0000  0.5000  0.9977  1.0
  Sn  Sn2  1  0.5000  0.5000  0.6103  1.0
  I  I3  4  0.2377  0.2377  0.7192  1.0
  I  I4  1  0.0000  0.0000  0.1937  1.0
  I  I5  1  0.5000  0.5000  0.1783  1.0
]