data_MnTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTe2Ir
_chemical_formula_sum   'Mn1 Te2 Ir1'
_cell_volume   71.83
_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
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.66  0.66  0.58  1.0
  Te  Te3  1  0.66  0.66  0.96  1.0
  Ir  Ir0  1  0.0  0.0  0.27  1.0

data_MnTe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnTe2Ir
_chemical_formula_sum   'Mn2 Te4 Ir2'
_cell_volume   143.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Te  Te1  2  0.16  0.5  0.58  1.0
  Te  Te2  2  0.16  0.5  0.96  1.0
  Ir  Ir3  2  0.0  0.0  0.27  1.0

Mn Te Te Ir
MnIrTe2 crystallizes in the monoclinic Cm space group. Mn(1) is bonded in a 2-coordinate geometry to one Ir(1), one Te(1), and one Te(2) atom. The Mn(1)-Ir(1) bond length is 1.74 Å. The Mn(1)-Te(1) bond length is 3.20 Å. The Mn(1)-Te(2) bond length is 1.63 Å. Ir(1) is bonded in a single-bond geometry to one Mn(1) and three equivalent Te(1) atoms. There is one shorter (2.58 Å) and two longer (3.18 Å) Ir(1)-Te(1) bond lengths. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 9-coordinate geometry to one Mn(1), three equivalent Ir(1), one Te(2), and four equivalent Te(1) atoms. The Te(1)-Te(2) bond length is 2.50 Å. All Te(1)-Te(1) bond lengths are 3.32 Å. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to one Mn(1) and one Te(1) atom.