data_[Mg2Si4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.4372]
_cell_length_b [3.0414]
_cell_length_c [4.9330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgSi2Ir]
_chemical_formula_sum '[Mg2 Si4 Ir2]'
_cell_volume [124.7068]
_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  0.2438  0.0000  0.7531  1
  Si  Si1  2  0.0075  0.0000  0.0437  1
  Si  Si2  2  0.2586  0.5000  0.2721  1
  Ir  Ir3  2  0.4902  0.0000  0.4312  1
]