data_[Nd16Cu4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8087]
_cell_length_b [8.6588]
_cell_length_c [7.7508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Nd4CuRu2]
_chemical_formula_sum '[Nd16 Cu4 Ru8]'
_cell_volume [740.9499]
_cell_formula_units_Z [4]
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
[
  Nd  Nd0  4  0.3860  0.2322  0.9704  1.0
  Nd  Nd1  4  0.3992  0.2395  0.4729  1.0
  Nd  Nd2  2  0.1130  0.5000  0.3409  1.0
  Nd  Nd3  2  0.1171  0.5000  0.8300  1.0
  Nd  Nd4  2  0.1191  0.0000  0.8256  1.0
  Nd  Nd5  2  0.1303  0.0000  0.3532  1.0
  Cu  Cu6  2  0.3297  0.5000  0.6957  1.0
  Cu  Cu7  2  0.3374  0.5000  0.1927  1.0
  Ru  Ru8  4  0.1748  0.2557  0.6144  1.0
  Ru  Ru9  2  0.3308  0.0000  0.1921  1.0
  Ru  Ru10  2  0.3560  0.0000  0.7045  1.0
]