data_Zr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ir
_chemical_formula_sum   'Zr2 Ir1'
_cell_volume   67.42
_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
  Zr  Zr1  1  0.62  0.62  0.62  1.0
  Zr  Zr2  1  0.85  0.85  0.85  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Zr2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   11.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2Ir
_chemical_formula_sum   'Zr6 Ir3'
_cell_volume   202.27
_cell_formula_units_Z   3
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
  Zr  Zr0  3  0.0  0.0  0.15  1.0
  Zr  Zr1  3  0.0  0.0  0.38  1.0
  Ir  Ir2  3  0.0  0.0  0.0  1.0

Zr Zr Ir
Zr Zr Ir 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 + + + 
Zr2Ir crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to four equivalent Zr(2) and three equivalent Ir(1) atoms. There is one shorter (2.58 Å) and three longer (2.88 Å) Zr(1)-Zr(2) bond lengths. All Zr(1)-Ir(1) bond lengths are 2.70 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to four equivalent Zr(1) and one Ir(1) atom. The Zr(2)-Ir(1) bond length is 1.73 Å. Ir(1) is bonded in a distorted single-bond geometry to one Zr(2) and three equivalent Zr(1) atoms.