data_[B8Ir8Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.2897]
_cell_length_b [9.5048]
_cell_length_c [5.6750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BIrRu]
_chemical_formula_sum '[B8 Ir8 Ru8]'
_cell_volume [285.3205]
_cell_formula_units_Z [8]
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
[
  B  B0  8  0.0000  0.1016  0.9369  1
  Ru  Ru1  8  0.0000  0.1955  0.5951  1
  Ir  Ir2  8  0.2500  0.0515  0.2500  1
]