data_[Li3Nd6Zn9Cu36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2734]
_cell_length_b [6.2734]
_cell_length_c [26.2518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiNd2(ZnCu4)3]
_chemical_formula_sum '[Li3 Nd6 Zn9 Cu36]'
_cell_volume [894.7418]
_cell_formula_units_Z [3]
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
[
  Li  Li0  3  0.0000  0.0000  0.0000  1
  Nd  Nd1  6  0.0000  0.0000  0.3475  1
  Zn  Zn2  9  0.0000  0.5000  0.5000  1
  Cu  Cu3  18  0.0550  0.5275  0.5956  1
  Cu  Cu4  18  0.0754  0.5377  0.1168  1
]