data_[Li2Ir2Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4703]
_cell_length_b [4.3928]
_cell_length_c [4.5279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiIrRu]
_chemical_formula_sum '[Li2 Ir2 Ru2]'
_cell_volume [79.8699]
_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
[
  Li  Li0  2  0.3416  0.2500  0.8437  1
  Ir  Ir1  2  0.0034  0.2500  0.1742  1
  Ru  Ru2  2  0.3284  0.7500  0.4957  1
]