data_[Al2Cu4Ru2]
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 [8.7664]
_cell_length_b [3.0369]
_cell_length_c [4.2375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlCu2Ru]
_chemical_formula_sum '[Al2 Cu4 Ru2]'
_cell_volume [104.5480]
_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  0.2537  0.0000  0.7239  1
  Cu  Cu1  2  0.2426  0.5000  0.2077  1
  Cu  Cu2  2  0.4988  0.5000  0.0339  1
  Ru  Ru3  2  0.0049  0.5000  0.5346  1
]