data_LaCu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCu2Ir
_chemical_formula_sum   'La1 Cu2 Ir1'
_cell_volume   72.02
_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
  La  La3  1  0.0  0.0  0.86  1.0
  Cu  Cu0  1  0.65  0.65  0.47  1.0
  Cu  Cu1  1  0.0  0.0  0.59  1.0
  Ir  Ir2  1  0.65  0.65  0.0  1.0

data_LaCu2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaCu2Ir
_chemical_formula_sum   'La2 Cu4 Ir2'
_cell_volume   144.05
_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
  La  La0  2  0.0  0.0  0.86  1.0
  Cu  Cu1  2  0.0  0.0  0.59  1.0
  Cu  Cu2  2  0.15  0.5  0.47  1.0
  Ir  Ir3  2  0.15  0.5  0.0  1.0

La Cu Cu Ir
La Cu Cu Ir 0 3 - - + 0 2 o o o 1 2 + + o 
LaIrCu2 crystallizes in the monoclinic Cm space group. La(1) is bonded in a 2-coordinate geometry to one Ir(1) and one Cu(2) atom. The La(1)-Ir(1) bond length is 1.90 Å. The La(1)-Cu(2) bond length is 1.76 Å. Ir(1) is bonded in a 1-coordinate geometry to one La(1) and one Cu(1) atom. The Ir(1)-Cu(1) bond length is 3.05 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ir(1) and three equivalent Cu(2) atoms. There is one shorter (1.84 Å) and two longer (2.58 Å) Cu(1)-Cu(2) bond lengths. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one La(1) and three equivalent Cu(1) atoms.