data_MoAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAs2Ir
_chemical_formula_sum   'Mo1 As2 Ir1'
_cell_volume   65.22
_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  Mo3  1  0.19  0.19  0.19  1.0
  As  As0  1  0.6  0.6  0.6  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.79  0.79  0.79  1.0

data_MoAs2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MoAs2Ir
_chemical_formula_sum   'Mo3 As6 Ir3'
_cell_volume   195.66
_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  0.81  1.0
  As  As1  3  0.0  0.0  0.0  1.0
  As  As2  3  0.0  0.0  0.4  1.0
  Ir  Ir3  3  0.0  0.0  0.21  1.0

Mo As As Ir
Mo As As Ir 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - - - 
MoIrAs2 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 1-coordinate geometry to three equivalent Ir(1) and one As(2) atom. All Mo(1)-Ir(1) bond lengths are 2.72 Å. The Mo(1)-As(2) bond length is 2.16 Å. Ir(1) is bonded in a 11-coordinate geometry to three equivalent Mo(1), four equivalent As(1), and four equivalent As(2) atoms. There is one shorter (2.16 Å) and three longer (3.03 Å) Ir(1)-As(1) bond lengths. There is one shorter (2.30 Å) and three longer (2.96 Å) Ir(1)-As(2) bond lengths. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 1-coordinate geometry to four equivalent Ir(1) atoms. In the second As site, As(2) is bonded in a distorted linear geometry to one Mo(1) and four equivalent Ir(1) atoms.