data_LuNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   130.79
_cell_angle_beta   130.79
_cell_angle_gamma   72.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNi3
_chemical_formula_sum   'Lu1 Ni3'
_cell_volume   54.96
_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
  Lu  Lu0  1  0.0  0.0  0.73  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.92  0.0  0.86  1.0
  Ni  Ni3  1  0.0  0.92  0.86  1.0

data_LuNi3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   126.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LuNi3
_chemical_formula_sum   'Lu2 Ni6'
_cell_volume   109.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Lu  Lu0  2  0.0  0.0  0.73  1.0
  Ni  Ni1  4  0.04  0.04  0.94  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0

Lu Ni Ni Ni
Lu Ni Ni Ni 0 2 - o o 0 3 o - o 1 2 - o - 1 3 o - - 2 3 + - o 
LuNi3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LuNi3 clusters. Lu(1) is bonded in a 2-coordinate geometry to two equivalent Ni(2) atoms. Both Lu(1)-Ni(2) bond lengths are 0.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to two equivalent Ni(2) atoms. Both Ni(1)-Ni(2) bond lengths are 0.48 Å. In the second Ni site, Ni(2) is bonded in a 3-coordinate geometry to one Lu(1), one Ni(1), and one Ni(2) atom. The Ni(2)-Ni(2) bond length is 0.43 Å.