data_LaNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.57
_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   66.91
_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  0.98  1.0
  Ni  Ni2  1  0.6  0.6  0.38  1.0
  Ni  Ni3  1  0.0  0.0  0.66  1.0
  Ir  Ir0  1  0.6  0.6  0.83  1.0

data_LaNi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.57
_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   133.82
_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  0.98  1.0
  Ni  Ni1  2  0.0  0.0  0.66  1.0
  Ni  Ni2  2  0.1  0.5  0.38  1.0
  Ir  Ir3  2  0.1  0.5  0.83  1.0

La Ni Ni Ir
LaIrNi2 crystallizes in the monoclinic Cm space group. La(1) is bonded in a 4-coordinate geometry to three equivalent Ir(1), one Ni(2), and four equivalent Ni(1) atoms. There is one shorter (2.09 Å) and two longer (2.51 Å) La(1)-Ir(1) bond lengths. The La(1)-Ni(2) bond length is 2.10 Å. There are a spread of La(1)-Ni(1) bond distances ranging from 3.20-3.75 Å. Ir(1) is bonded in a 4-coordinate geometry to three equivalent La(1), one Ni(1), and one Ni(2) atom. The Ir(1)-Ni(1) bond length is 2.93 Å. The Ir(1)-Ni(2) bond length is 2.12 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to four equivalent La(1), one Ir(1), and three equivalent Ni(2) atoms. There is one shorter (2.60 Å) and two longer (2.95 Å) Ni(1)-Ni(2) bond lengths. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one La(1), one Ir(1), and three equivalent Ni(1) atoms.