data_[Mg4Ir4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.0444]
_cell_length_b [4.2602]
_cell_length_c [11.8001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgIrI]
_chemical_formula_sum '[Mg4 Ir4 I4]'
_cell_volume [346.5802]
_cell_formula_units_Z [4]
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  0.2727  0.0000  0.9489  1
  Mg  Mg1  2  0.3875  0.0000  0.2815  1
  Ir  Ir2  2  0.0074  0.0000  0.1152  1
  Ir  Ir3  2  0.1573  0.5000  0.1152  1
  I  I4  2  0.0999  0.0000  0.4326  1
  I  I5  2  0.3807  0.5000  0.7978  1
]