data_[Mg4Re2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Re  1.9000  1.3500  0.7125
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2748]
_cell_length_b [2.8218]
_cell_length_c [4.9795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg2ReIr]
_chemical_formula_sum '[Mg4 Re2 Ir2]'
_cell_volume [128.9228]
_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  0.2545  0.5000  0.2423  1
  Mg  Mg1  2  0.4903  0.5000  0.0096  1
  Re  Re2  2  0.0091  0.5000  0.5328  1
  Ir  Ir3  2  0.2460  0.0000  0.7153  1
]