data_LaNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNi2Ir
_chemical_formula_sum   'La1 Ni2 Ir1'
_cell_volume   65.04
_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  La1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.05  0.93  1.0
  Ni  Ni3  1  0.05  0.0  0.93  1.0
  Ir  Ir0  1  0.05  0.05  0.0  1.0

data_LaNi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaNi2Ir
_chemical_formula_sum   'La2 Ni4 Ir2'
_cell_volume   130.08
_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
  La  La0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.03  0.03  0.93  1.0
  Ir  Ir2  2  0.05  0.0  0.0  1.0

La Ni Ni Ir
La Ni Ni Ir 0 2 o o - 0 1 o o - 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o + 
LaIrNi2 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LaIrNi2 clusters. La(1) is bonded in a 3-coordinate geometry to one Ir(1) and two equivalent Ni(1) atoms. The La(1)-Ir(1) bond length is 0.31 Å. Both La(1)-Ni(1) bond lengths are 0.35 Å. Ir(1) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Ni(1) atoms. Both Ir(1)-Ni(1) bond lengths are 0.35 Å. Ni(1) is bonded in a 3-coordinate geometry to one La(1), one Ir(1), and one Ni(1) atom. The Ni(1)-Ni(1) bond length is 0.31 Å.