data_Mo4PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo4PIr
_chemical_formula_sum   'Mo4 P1 Ir1'
_cell_volume   96.97
_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
  Mo  Mo1  1  0.73  0.73  0.56  1.0
  Mo  Mo2  1  0.73  0.56  0.73  1.0
  Mo  Mo3  1  0.56  0.73  0.73  1.0
  Mo  Mo4  1  0.56  0.56  0.56  1.0
  P  P5  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.82  0.82  0.82  1.0

data_Mo4PIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mo4PIr
_chemical_formula_sum   'Mo12 P3 Ir3'
_cell_volume   290.91
_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
  Mo  Mo0  9  0.11  0.06  0.33  1.0
  Mo  Mo1  3  0.0  0.0  0.44  1.0
  P  P2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.18  1.0

Mo Mo Mo Mo P Ir
Mo Mo Mo Mo P Ir 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o o o 2 3 o o o 2 4 o + + 2 5 o o o 4 5 - - - 
Mo4IrP crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), one Ir(1), and one P(1) atom. The Mo(1)-Mo(2) bond length is 1.50 Å. Both Mo(1)-Mo(1) bond lengths are 0.86 Å. The Mo(1)-Ir(1) bond length is 1.95 Å. The Mo(1)-P(1) bond length is 2.48 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Ir(1) atoms. All Mo(2)-Ir(1) bond lengths are 3.12 Å. Ir(1) is bonded in a 7-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), and one P(1) atom. The Ir(1)-P(1) bond length is 2.23 Å. P(1) is bonded in a trigonal pyramidal geometry to three equivalent Mo(1) and one Ir(1) atom.