data_NdIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdIr2
_chemical_formula_sum   'Nd2 Ir4'
_cell_volume   111.16
_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
  Nd  Nd4  1  0.91  0.91  0.91  1.0
  Nd  Nd5  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.86  0.77  0.86  1.0
  Ir  Ir1  1  0.77  0.86  0.86  1.0
  Ir  Ir2  1  0.86  0.86  0.77  1.0
  Ir  Ir3  1  0.77  0.77  0.77  1.0

data_NdIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdIr2
_chemical_formula_sum   'Nd6 Ir12'
_cell_volume   333.49
_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
  Nd  Nd0  3  0.0  0.0  -0.0  1.0
  Nd  Nd1  3  0.0  0.0  0.09  1.0
  Ir  Ir2  9  0.06  0.03  0.17  1.0
  Ir  Ir3  3  0.0  0.0  0.23  1.0

Nd Nd Ir Ir Ir Ir
Nd Nd Ir Ir Ir Ir 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
NdIr2 crystallizes in the trigonal R3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted rectangular see-saw-like geometry to one Nd(2) and three equivalent Ir(1) atoms. The Nd(1)-Nd(2) bond length is 1.21 Å. All Nd(1)-Ir(1) bond lengths are 1.05 Å. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one Nd(1), three equivalent Ir(1), and three equivalent Ir(2) atoms. All Nd(2)-Ir(1) bond lengths are 3.57 Å. All Nd(2)-Ir(2) bond lengths are 3.40 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), one Ir(2), and two equivalent Ir(1) atoms. The Ir(1)-Ir(2) bond length is 0.86 Å. Both Ir(1)-Ir(1) bond lengths are 0.50 Å. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to three equivalent Nd(2) and three equivalent Ir(1) atoms.