data_Zr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.17
_cell_length_c   3.18
_cell_angle_alpha   76.73
_cell_angle_beta   73.59
_cell_angle_gamma   29.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ir
_chemical_formula_sum   'Zr2 Ir1'
_cell_volume   58.3
_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  0.12  0.37  0.02  1.0
  Zr  Zr2  1  0.12  0.37  0.56  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Zr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   6.17
_cell_angle_alpha   103.27
_cell_angle_beta   103.27
_cell_angle_gamma   96.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ir
_chemical_formula_sum   'Zr2 Ir1'
_cell_volume   58.3
_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  Zr0  1  0.12  0.44  0.49  1.0
  Zr  Zr1  1  0.12  0.98  0.49  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

Zr Zr Ir
Zr Zr Ir 0 1 o o - 0 1 o o o 0 2 o + o 0 2 + o o 0 2 o o + 0 2 o o o 1 2 o + + 1 2 o + o 1 2 + o o 1 2 o o + 2 2 + - o 2 2 o o + 
Zr2Ir crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent Zr(2) and three equivalent Ir(1) atoms. There is one shorter (1.45 Å) and one longer (1.73 Å) Zr(1)-Zr(2) bond length. There are a spread of Zr(1)-Ir(1) bond distances ranging from 3.00-3.66 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and three equivalent Ir(1) atoms. There are a spread of Zr(2)-Ir(1) bond distances ranging from 2.96-3.61 Å. Ir(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), and four equivalent Ir(1) atoms. All Ir(1)-Ir(1) bond lengths are 3.18 Å.