data_NdInCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdInCu4
_chemical_formula_sum   'Nd1 In1 Cu4'
_cell_volume   99.44
_cell_formula_units_Z   1
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  1  0.52  0.52  0.52  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.6  0.75  0.6  1.0
  Cu  Cu3  1  0.75  0.75  0.75  1.0
  Cu  Cu4  1  0.75  0.6  0.6  1.0
  Cu  Cu5  1  0.6  0.6  0.75  1.0

data_NdInCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdInCu4
_chemical_formula_sum   'Nd3 In3 Cu12'
_cell_volume   298.32
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.48  1.0
  In  In1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  9  0.05  0.1  0.35  1.0
  Cu  Cu3  3  0.0  0.0  0.25  1.0

Nd In Cu Cu Cu Cu
NdCu4In crystallizes in the trigonal R3m space group. Nd(1) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent Cu(2) atoms. All Nd(1)-Cu(1) bond lengths are 1.79 Å. All Nd(1)-Cu(2) bond lengths are 3.24 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Nd(1), one Cu(2), two equivalent Cu(1), and two equivalent In(1) atoms. The Cu(1)-Cu(2) bond length is 1.37 Å. Both Cu(1)-Cu(1) bond lengths are 0.79 Å. Both Cu(1)-In(1) bond lengths are 2.81 Å. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to three equivalent Nd(1), three equivalent Cu(1), and one In(1) atom. The Cu(2)-In(1) bond length is 3.15 Å. In(1) is bonded in a 7-coordinate geometry to one Cu(2) and six equivalent Cu(1) atoms.