data_Zr2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   4.68
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   101.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MoIr
_chemical_formula_sum   'Zr2 Mo1 Ir1'
_cell_volume   72.94
_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  Zr2  1  0.97  0.34  0.16  1.0
  Zr  Zr3  1  0.92  0.0  0.37  1.0
  Mo  Mo1  1  0.92  0.0  0.97  1.0
  Ir  Ir0  1  0.9  0.34  0.59  1.0

data_Zr2MoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.68
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   101.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MoIr
_chemical_formula_sum   'Zr2 Mo1 Ir1'
_cell_volume   72.94
_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  0.92  0.0  0.37  1.0
  Zr  Zr1  1  0.97  0.34  0.16  1.0
  Mo  Mo2  1  0.92  0.0  0.97  1.0
  Ir  Ir3  1  0.9  0.34  0.59  1.0

Zr Zr Mo Ir
Zr Zr Mo Ir 0 2 o o - 0 1 o o o 0 3 o o o 1 3 o o o 1 2 o o - 
Zr2MoIr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr2MoIr cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Mo(1) and one Ir(1) atom. The Zr(1)-Mo(1) bond length is 1.90 Å. The Zr(1)-Ir(1) bond length is 2.33 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Mo(1) and one Ir(1) atom. The Zr(2)-Mo(1) bond length is 2.16 Å. The Zr(2)-Ir(1) bond length is 1.98 Å. Mo(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Zr(2) atom. Ir(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Zr(2) atom.