data_[Cr6Ir8Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [8.6422]
_cell_length_b [5.3892]
_cell_length_c [4.6388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Cr3Ir4Ru]
_chemical_formula_sum '[Cr6 Ir8 Ru2]'
_cell_volume [216.0493]
_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
[
  Cr  Cr0  2  0.0000  0.0000  0.0000  1
  Cr  Cr1  2  0.2500  0.0000  0.6704  1
  Cr  Cr2  2  0.2500  0.5000  0.6696  1
  Ir  Ir3  4  0.0000  0.2487  0.5000  1
  Ir  Ir4  4  0.2500  0.2475  0.1598  1
  Ru  Ru5  2  0.0000  0.5000  0.0000  1
]