data_MoAsIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsIr4
_chemical_formula_sum   'Mo1 As1 Ir4'
_cell_volume   98.29
_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  Mo5  1  0.49  0.49  0.49  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.58  0.58  0.75  1.0
  Ir  Ir2  1  0.58  0.75  0.58  1.0
  Ir  Ir3  1  0.75  0.58  0.58  1.0
  Ir  Ir4  1  0.75  0.75  0.75  1.0

data_MoAsIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MoAsIr4
_chemical_formula_sum   'Mo3 As3 Ir12'
_cell_volume   294.88
_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  3  0.0  0.0  0.51  1.0
  As  As1  3  0.0  0.0  -0.0  1.0
  Ir  Ir2  9  0.06  0.11  0.37  1.0
  Ir  Ir3  3  0.0  0.0  0.25  1.0

Mo As Ir Ir Ir Ir
Mo As Ir Ir Ir Ir 0 4 o o o 0 3 o o o 0 2 o o o 1 5 - - - 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - - o 1 4 - o - 1 3 - - o 1 3 o - - 1 2 - o - 1 2 o - - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
MoIr4As crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 6-coordinate geometry to three equivalent Ir(1) and three equivalent Ir(2) atoms. All Mo(1)-Ir(1) bond lengths are 1.85 Å. All Mo(1)-Ir(2) bond lengths are 3.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1), three equivalent Ir(1), and one As(1) atom. All Ir(2)-Ir(1) bond lengths are 1.53 Å. The Ir(2)-As(1) bond length is 3.19 Å. In the second Ir site, Ir(1) is bonded in a 2-coordinate geometry to one Mo(1), one Ir(2), two equivalent Ir(1), and two equivalent As(1) atoms. Both Ir(1)-Ir(1) bond lengths are 0.89 Å. Both Ir(1)-As(1) bond lengths are 2.80 Å. As(1) is bonded in a 7-coordinate geometry to one Ir(2) and six equivalent Ir(1) atoms.