data_TeIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr2Se
_chemical_formula_sum   'Te1 Ir2 Se1'
_cell_volume   72.01
_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  0.95  0.95  0.95  1.0
  Ir  Ir0  1  0.3  0.3  0.3  1.0
  Ir  Ir1  1  0.65  0.65  0.65  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TeIr2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TeIr2Se
_chemical_formula_sum   'Te3 Ir6 Se3'
_cell_volume   216.03
_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  0.05  1.0
  Ir  Ir1  3  0.0  0.0  0.35  1.0
  Ir  Ir2  3  0.0  0.0  0.7  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Te Ir Ir Se
Te Ir Ir Se 0 3 + + + 0 1 + + o 0 1 + o + 0 1 o + + 0 2 + o o 0 2 o + o 0 2 o o + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 
Ir2TeSe crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted q6 geometry to three equivalent Ir(2), three equivalent Te(1), and three equivalent Se(1) atoms. All Ir(1)-Ir(2) bond lengths are 2.70 Å. All Ir(1)-Te(1) bond lengths are 2.70 Å. All Ir(1)-Se(1) bond lengths are 2.72 Å. In the second Ir site, Ir(2) is bonded in a distorted q6 geometry to three equivalent Ir(1), four equivalent Te(1), and three equivalent Se(1) atoms. There are three shorter (2.72 Å) and one longer (3.46 Å) Ir(2)-Te(1) bond length. All Ir(2)-Se(1) bond lengths are 2.70 Å. Te(1) is bonded in a single-bond geometry to three equivalent Ir(1), four equivalent Ir(2), and one Se(1) atom. The Te(1)-Se(1) bond length is 0.54 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to three equivalent Ir(1), three equivalent Ir(2), and one Te(1) atom. The Se(1)-Te(1) bond length is 0.54 Å. In the second Se site, Se(1) is bonded in a single-bond geometry to three equivalent Ir(1), three equivalent Ir(2), and one Te(1) atom. All Se(1)-Ir(1) bond lengths are 2.72 Å. All Se(1)-Ir(2) bond lengths are 2.70 Å. The Se(1)-Te(1) bond length is 0.54 Å. In the third Se site, Se(1) is bonded in a single-bond geometry to three equivalent Ir(1), three equivalent Ir(2), and one Te(1) atom. All Se(1)-Ir(1) bond lengths are 2.72 Å. All Se(1)-Ir(2) bond lengths are 2.70 Å.