data_CrPIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   3.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPIr
_chemical_formula_sum   'Cr1 P1 Ir1'
_cell_volume   45.03
_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
  Cr  Cr0  1  0.82  0.82  0.82  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.24  0.24  0.24  1.0

data_CrPIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrPIr
_chemical_formula_sum   'Cr3 P3 Ir3'
_cell_volume   135.1
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Cr  Cr0  3  0.0  0.0  0.18  1.0
  P  P1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.76  1.0

Cr P Ir
Cr P Ir 0 1 + + + 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 
CrIrP is half-Heusler structured and crystallizes in the trigonal R3m space group. Cr(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1) and one P(1) atom. All Cr(1)-Ir(1) bond lengths are 2.43 Å. The Cr(1)-P(1) bond length is 1.72 Å. Ir(1) is bonded in a 7-coordinate geometry to three equivalent Cr(1) and four equivalent P(1) atoms. There is one shorter (2.31 Å) and three longer (2.50 Å) Ir(1)-P(1) bond lengths. P(1) is bonded in a single-bond geometry to one Cr(1) and four equivalent Ir(1) atoms.