data_GdIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdIr2
_chemical_formula_sum   'Gd2 Ir4'
_cell_volume   109.13
_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
  Gd  Gd0  1  0.0  0.0  0.0  1.0
  Gd  Gd1  1  0.9  0.9  0.9  1.0
  Ir  Ir2  1  0.84  0.84  0.74  1.0
  Ir  Ir3  1  0.84  0.74  0.84  1.0
  Ir  Ir4  1  0.74  0.84  0.84  1.0
  Ir  Ir5  1  0.74  0.74  0.74  1.0

data_GdIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   13.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GdIr2
_chemical_formula_sum   'Gd6 Ir12'
_cell_volume   327.38
_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
  Gd  Gd0  3  0.0  0.0  0.0  1.0
  Gd  Gd1  3  0.0  0.0  0.1  1.0
  Ir  Ir2  9  0.07  0.03  0.19  1.0
  Ir  Ir3  3  0.0  0.0  0.26  1.0

Gd Gd Ir Ir Ir Ir
GdIr2 crystallizes in the trigonal R3m space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one Gd(2), three equivalent Ir(1), and three equivalent Ir(2) atoms. The Gd(1)-Gd(2) bond length is 1.36 Å. All Gd(1)-Ir(1) bond lengths are 3.36 Å. All Gd(1)-Ir(2) bond lengths are 3.25 Å. In the second Gd site, Gd(2) is bonded in a distorted rectangular see-saw-like geometry to one Gd(1) and three equivalent Ir(1) atoms. All Gd(2)-Ir(1) bond lengths are 1.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Gd(1), one Gd(2), one Ir(2), and two equivalent Ir(1) atoms. The Ir(1)-Ir(2) bond length is 0.96 Å. Both Ir(1)-Ir(1) bond lengths are 0.56 Å. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to three equivalent Gd(1) and three equivalent Ir(1) atoms.