data_Cr4MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4MoIr
_chemical_formula_sum   'Cr4 Mo1 Ir1'
_cell_volume   76.45
_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  0.52  0.22  0.52  1.0
  Cr  Cr1  1  0.22  0.52  0.52  1.0
  Cr  Cr2  1  0.22  0.22  0.22  1.0
  Cr  Cr3  1  0.52  0.52  0.22  1.0
  Mo  Mo5  1  0.0  0.0  0.0  1.0
  Ir  Ir4  1  0.68  0.68  0.68  1.0

data_Cr4MoIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   11.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr4MoIr
_chemical_formula_sum   'Cr12 Mo3 Ir3'
_cell_volume   229.35
_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  9  0.2  0.1  0.58  1.0
  Cr  Cr1  3  0.0  0.0  0.78  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.32  1.0

Cr Cr Cr Cr Mo Ir
Cr Cr Cr Cr Mo Ir 0 1 o o o 0 3 o o o 0 2 + o o 0 2 o o + 0 2 o o o 0 4 + o o 0 4 o o + 0 5 o - o 1 3 o o o 1 2 o + o 1 2 o o + 1 2 o o o 1 4 o + o 1 4 o o + 1 5 - o o 2 4 o o o 2 4 o o + 2 4 + o o 2 4 o + o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o o 2 5 o - o 2 5 o o - 3 4 + o o 3 4 o + o 3 5 o o - 4 5 - - o 4 5 - o - 4 5 o - - 
MoCr4Ir crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 16-coordinate geometry to four equivalent Cr(2), nine equivalent Cr(1), and three equivalent Ir(1) atoms. There is one shorter (2.56 Å) and three longer (3.06 Å) Mo(1)-Cr(2) bond lengths. There are six shorter (2.64 Å) and three longer (3.48 Å) Mo(1)-Cr(1) bond lengths. All Mo(1)-Ir(1) bond lengths are 2.76 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1), two equivalent Cr(1), and one Ir(1) atom. Both Cr(1)-Cr(1) bond lengths are 1.42 Å. The Cr(1)-Ir(1) bond length is 2.08 Å. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to four equivalent Mo(1) atoms. Ir(1) is bonded in a trigonal non-coplanar geometry to three equivalent Mo(1) and three equivalent Cr(1) atoms.