data_[La16Cu2Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2115]
_cell_length_b [13.5153]
_cell_length_c [6.5695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [La8CuRu2]
_chemical_formula_sum '[La16 Cu2 Ru4]'
_cell_volume [679.7955]
_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
[
  La  La0  4  0.2303  0.1355  0.5909  1
  La  La1  4  0.2814  0.3655  0.3705  1
  La  La2  4  0.4913  0.2905  0.9866  1
  La  La3  2  0.1531  0.5000  0.7816  1
  La  La4  2  0.3517  0.0000  0.1755  1
  Cu  Cu5  2  0.0037  0.0000  0.1926  1
  Ru  Ru6  4  0.0097  0.3095  0.4770  1
]