data_[Nd12Cu4Au4]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4449]
_cell_length_b [4.0139]
_cell_length_c [8.4381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3CuAu]
_chemical_formula_sum '[Nd12 Cu4 Au4]'
_cell_volume [554.2080]
_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  0.0568  0.0000  0.3099  1.0
  Nd  Nd1  4  0.0989  0.5000  0.9513  1.0
  Nd  Nd2  4  0.2381  0.0000  0.6867  1.0
  Cu  Cu3  4  0.2166  0.0000  0.0623  1.0
  Au  Au4  4  0.0947  0.5000  0.5809  1.0
]