data_ZrGa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa2Ir
_chemical_formula_sum   'Zr1 Ga2 Ir1'
_cell_volume   66.03
_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  Zr3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.53  0.53  0.99  1.0
  Ga  Ga1  1  0.53  0.53  0.04  1.0
  Ir  Ir2  1  0.0  0.0  0.52  1.0

data_ZrGa2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrGa2Ir
_chemical_formula_sum   'Zr2 Ga4 Ir2'
_cell_volume   132.06
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.03  0.5  0.04  1.0
  Ga  Ga2  2  0.03  0.5  0.99  1.0
  Ir  Ir3  2  0.0  0.0  0.52  1.0

Zr Ga Ga Ir
Zr Ga Ga Ir 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 o o o 0 3 o o - 1 2 o o + 3 3 + o o 3 3 o + o 
ZrIrGa2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 10-coordinate geometry to two equivalent Ir(1), four equivalent Ga(1), and four equivalent Ga(2) atoms. There is one shorter (3.40 Å) and one longer (3.63 Å) Zr(1)-Ir(1) bond length. There are a spread of Zr(1)-Ga(1) bond distances ranging from 2.03-2.31 Å. There are a spread of Zr(1)-Ga(2) bond distances ranging from 2.05-2.32 Å. Ir(1) is bonded to two equivalent Zr(1) and four equivalent Ir(1) atoms to form a mixture of corner and edge-sharing IrZr2Ir4 octahedra. The corner-sharing octahedra are not tilted. All Ir(1)-Ir(1) bond lengths are 3.06 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a single-bond geometry to four equivalent Zr(1) and one Ga(2) atom. The Ga(1)-Ga(2) bond length is 0.36 Å. In the second Ga site, Ga(2) is bonded in a single-bond geometry to four equivalent Zr(1) and one Ga(1) atom.