data_CuP2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP2Ir
_chemical_formula_sum   'Cu1 P2 Ir1'
_cell_volume   60.19
_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
  Cu  Cu0  1  0.0  0.0  0.64  1.0
  P  P2  1  0.0  0.0  0.95  1.0
  P  P3  1  0.43  0.43  0.25  1.0
  Ir  Ir1  1  0.43  0.43  0.63  1.0

data_CuP2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuP2Ir
_chemical_formula_sum   'Cu2 P4 Ir2'
_cell_volume   120.37
_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
  Cu  Cu0  2  0.0  0.0  0.64  1.0
  P  P1  2  0.0  0.0  0.95  1.0
  P  P2  2  0.43  0.0  0.25  1.0
  Ir  Ir3  2  0.43  0.0  0.63  1.0

Cu P P Ir
Cu P P Ir 0 3 - o o 0 3 o - o 0 3 o o o 0 1 o o o 0 2 o o o 1 2 - - + 1 2 - o + 1 2 o - + 1 2 o o + 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 2 3 o o o 
IrCuP2 crystallizes in the monoclinic Cm space group. Ir(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) and one P(2) atom. There are a spread of Ir(1)-Cu(1) bond distances ranging from 1.72-2.31 Å. The Ir(1)-P(2) bond length is 2.79 Å. Cu(1) is bonded to four equivalent Ir(1) and one P(1) atom to form CuPIr4 square pyramids that share corners with five equivalent P(2)P5Ir octahedra, corners with four equivalent Cu(1)PIr4 square pyramids, and edges with four equivalent Cu(1)PIr4 square pyramids. The corner-sharing octahedral tilt angles range from 38-89°. The Cu(1)-P(1) bond length is 2.31 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one Cu(1) and one P(2) atom. The P(1)-P(2) bond length is 2.81 Å. In the second P site, P(2) is bonded to one Ir(1), one P(1), and four equivalent P(2) atoms to form distorted PP5Ir octahedra that share corners with four equivalent P(2)P5Ir octahedra, corners with five equivalent Cu(1)PIr4 square pyramids, and edges with four equivalent P(2)P5Ir octahedra. The corner-sharing octahedra are not tilted. All P(2)-P(2) bond lengths are 2.85 Å.