data_MgCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.78
_cell_angle_alpha   100.5
_cell_angle_beta   100.5
_cell_angle_gamma   34.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuIr2
_chemical_formula_sum   'Mg1 Cu1 Ir2'
_cell_volume   57.73
_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
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.99  0.0  0.35  1.0
  Ir  Ir1  1  0.46  0.0  0.22  1.0
  Ir  Ir2  1  0.51  0.0  0.47  1.0

data_MgCuIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.65
_cell_length_c   4.78
_cell_angle_alpha   100.5
_cell_angle_beta   90.0
_cell_angle_gamma   107.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuIr2
_chemical_formula_sum   'Mg1 Cu1 Ir2'
_cell_volume   57.73
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.01  0.65  1.0
  Ir  Ir2  1  0.0  0.49  0.53  1.0
  Ir  Ir3  1  0.0  0.54  0.78  1.0

Mg Cu Ir Ir
Mg Cu Ir Ir 0 1 - o o 2 3 o o o 
MgIr2Cu crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgIr2Cu cluster. Mg(1) is bonded in a 2-coordinate geometry to one Ir(1) and one Cu(1) atom. The Mg(1)-Ir(1) bond length is 2.23 Å. The Mg(1)-Cu(1) bond length is 1.67 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to one Mg(1) and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 1.15 Å. In the second Ir site, Ir(2) is bonded in a distorted single-bond geometry to one Ir(1) atom. Cu(1) is bonded in a single-bond geometry to one Mg(1) atom.