data_TeMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoIr2
_chemical_formula_sum   'Te1 Mo1 Ir2'
_cell_volume   66.58
_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
  Te  Te3  1  0.83  0.83  0.83  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.22  0.22  0.22  1.0
  Ir  Ir1  1  0.61  0.61  0.61  1.0

data_TeMoIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TeMoIr2
_chemical_formula_sum   'Te3 Mo3 Ir6'
_cell_volume   199.75
_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
  Te  Te0  3  0.0  0.0  0.17  1.0
  Mo  Mo1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.39  1.0
  Ir  Ir3  3  0.0  0.0  0.78  1.0

Te Mo Ir Ir
MoIr2Te crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 1-coordinate geometry to three equivalent Ir(2), four equivalent Ir(1), and one Te(1) atom. All Mo(1)-Ir(2) bond lengths are 2.71 Å. There is one shorter (2.42 Å) and three longer (2.93 Å) Mo(1)-Ir(1) bond lengths. The Mo(1)-Te(1) bond length is 1.95 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 10-coordinate geometry to four equivalent Mo(1), three equivalent Ir(2), and three equivalent Te(1) atoms. All Ir(1)-Ir(2) bond lengths are 2.71 Å. All Ir(1)-Te(1) bond lengths are 2.71 Å. In the second Ir site, Ir(2) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Ir(1), and four equivalent Te(1) atoms. There is one shorter (2.42 Å) and three longer (2.93 Å) Ir(2)-Te(1) bond lengths. Te(1) is bonded in a 2-coordinate geometry to one Mo(1), three equivalent Ir(1), and four equivalent Ir(2) atoms.