data_[Nd12Er4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4427]
_cell_length_b [4.3070]
_cell_length_c [10.8949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3ErRu2]
_chemical_formula_sum '[Nd12 Er4 Ru8]'
_cell_volume [693.2280]
_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  0.0517  0.0000  0.2250  1.0
  Nd  Nd1  4  0.1648  0.5000  0.0215  1.0
  Nd  Nd2  4  0.2141  0.0000  0.5994  1.0
  Er  Er3  4  0.0722  0.5000  0.6630  1.0
  Ru  Ru4  4  0.1157  0.5000  0.4205  1.0
  Ru  Ru5  4  0.1392  0.0000  0.8356  1.0
]