data_NdCu4Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCu4Ag
_chemical_formula_sum   'Nd1 Cu4 Ag1'
_cell_volume   95.42
_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  0.44  0.44  0.44  1.0
  Cu  Cu1  1  0.55  0.55  0.71  1.0
  Cu  Cu2  1  0.55  0.71  0.55  1.0
  Cu  Cu3  1  0.71  0.55  0.55  1.0
  Cu  Cu4  1  0.71  0.71  0.71  1.0
  Ag  Ag5  1  0.0  0.0  0.0  1.0

data_NdCu4Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdCu4Ag
_chemical_formula_sum   'Nd3 Cu12 Ag3'
_cell_volume   286.26
_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  0.56  1.0
  Cu  Cu1  9  0.05  0.1  0.4  1.0
  Cu  Cu2  3  0.0  0.0  0.29  1.0
  Ag  Ag3  3  0.0  0.0  1.0  1.0

Nd Cu Cu Cu Cu Ag
Nd Cu Cu Cu Cu Ag 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + o o 0 5 o + o 0 5 o o + 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + o + 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 o + + 3 4 o o o 3 5 + + o 3 5 + o + 4 5 + + o 4 5 + o + 4 5 o + + 
NdAgCu4 crystallizes in the trigonal R3m space group. Nd(1) is bonded in a 12-coordinate geometry to three equivalent Ag(1), three equivalent Cu(2), and six equivalent Cu(1) atoms. All Nd(1)-Ag(1) bond lengths are 3.25 Å. All Nd(1)-Cu(2) bond lengths are 3.08 Å. There are three shorter (2.07 Å) and three longer (3.31 Å) Nd(1)-Cu(1) bond lengths. Ag(1) is bonded in a 12-coordinate geometry to three equivalent Nd(1), three equivalent Cu(2), and six equivalent Cu(1) atoms. All Ag(1)-Cu(2) bond lengths are 3.00 Å. All Ag(1)-Cu(1) bond lengths are 2.88 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Ag(1), one Cu(2), and two equivalent Cu(1) atoms. The Cu(1)-Cu(2) bond length is 1.40 Å. Both Cu(1)-Cu(1) bond lengths are 0.81 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent Nd(1), three equivalent Ag(1), and three equivalent Cu(1) atoms.