data_La2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Ir
_chemical_formula_sum   'La4 Ir2'
_cell_volume   154.13
_cell_formula_units_Z   2
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  La2  1  0.32  0.19  0.19  1.0
  La  La3  1  0.19  0.32  0.19  1.0
  La  La4  1  0.19  0.19  0.32  1.0
  La  La5  1  0.32  0.32  0.32  1.0
  Ir  Ir0  1  0.13  0.13  0.13  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_La2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   14.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2Ir
_chemical_formula_sum   'La12 Ir6'
_cell_volume   462.4
_cell_formula_units_Z   6
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  9  0.04  0.09  0.77  1.0
  La  La1  3  0.0  0.0  0.68  1.0
  Ir  Ir2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.87  1.0

La La La La Ir Ir
La2Ir crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted pentagonal planar geometry to one La(2), two equivalent La(1), one Ir(1), and one Ir(2) atom. The La(1)-La(2) bond length is 1.33 Å. Both La(1)-La(1) bond lengths are 0.77 Å. The La(1)-Ir(1) bond length is 1.63 Å. The La(1)-Ir(2) bond length is 3.36 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent Ir(1), and three equivalent Ir(2) atoms. All La(2)-Ir(1) bond lengths are 4.05 Å. All La(2)-Ir(2) bond lengths are 3.48 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to three equivalent La(1), three equivalent La(2), and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 1.88 Å. In the second Ir site, Ir(2) is bonded in a 7-coordinate geometry to three equivalent La(1), three equivalent La(2), and one Ir(1) atom.