data_[Si6Mo2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.4700]
_cell_length_b [9.3091]
_cell_length_c [5.4737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Si3MoIr2]
_chemical_formula_sum '[Si6 Mo2 Ir4]'
_cell_volume [176.8164]
_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
[
  Si  Si0  2  0.0000  0.1212  0.1643  1.0
  Si  Si1  2  0.5000  0.2174  0.8135  1.0
  Si  Si2  2  0.5000  0.4308  0.3319  1.0
  Mo  Mo3  2  0.0000  0.3970  0.9950  1.0
  Ir  Ir4  2  0.0000  0.2847  0.4998  1.0
  Ir  Ir5  2  0.5000  0.0250  0.4941  1.0
]