data_LaCu4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCu4Ni
_chemical_formula_sum   'La1 Cu4 Ni1'
_cell_volume   91.0
_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
  La  La4  1  0.36  0.36  0.36  1.0
  Cu  Cu0  1  0.48  0.48  0.66  1.0
  Cu  Cu1  1  0.48  0.66  0.48  1.0
  Cu  Cu2  1  0.66  0.48  0.48  1.0
  Cu  Cu3  1  0.66  0.66  0.66  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

data_LaCu4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaCu4Ni
_chemical_formula_sum   'La3 Cu12 Ni3'
_cell_volume   273.0
_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
  La  La0  3  0.0  0.0  0.64  1.0
  Cu  Cu1  9  0.06  0.13  0.46  1.0
  Cu  Cu2  3  0.0  0.0  0.34  1.0
  Ni  Ni3  3  0.0  0.0  -0.0  1.0

La Cu Cu Cu Cu Ni
LaNiCu4 crystallizes in the trigonal R3m space group. La(1) is bonded to three equivalent Ni(1), three equivalent Cu(2), and six equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing LaCu9Ni3 cuboctahedra. All La(1)-Ni(1) bond lengths are 2.93 Å. All La(1)-Cu(2) bond lengths are 2.93 Å. There are three shorter (2.34 Å) and three longer (3.00 Å) La(1)-Cu(1) bond lengths. Ni(1) is bonded in a distorted trigonal planar geometry to three equivalent La(1) and three equivalent Cu(2) atoms. All Ni(1)-Cu(2) bond lengths are 2.92 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to two equivalent La(1), one Cu(2), and two equivalent Cu(1) atoms. The Cu(1)-Cu(2) bond length is 1.64 Å. Both Cu(1)-Cu(1) bond lengths are 0.95 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent Ni(1), and three equivalent Cu(1) atoms.