data_[Al4Cu2Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1757]
_cell_length_b [3.1071]
_cell_length_c [4.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al2CuRu]
_chemical_formula_sum '[Al4 Cu2 Ru2]'
_cell_volume [108.8015]
_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
[
  Al  Al0  2  0.2573  0.5000  0.2904  1.0
  Al  Al1  2  0.4919  0.5000  0.9579  1.0
  Cu  Cu2  2  0.4978  0.0000  0.4626  1.0
  Ru  Ru3  2  0.2529  0.0000  0.7892  1.0
]