data_TeRh2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRh2Se
_chemical_formula_sum   'Te1 Rh2 Se1'
_cell_volume   71.68
_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
  Rh  Rh0  1  0.3  0.3  0.3  1.0
  Rh  Rh1  1  0.65  0.65  0.65  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TeRh2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TeRh2Se
_chemical_formula_sum   'Te3 Rh6 Se3'
_cell_volume   215.04
_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
  Rh  Rh1  3  0.0  0.0  0.35  1.0
  Rh  Rh2  3  0.0  0.0  0.7  1.0
  Se  Se3  3  0.0  0.0  -0.0  1.0

Te Rh Rh Se
Te Rh Rh 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 
Rh2TeSe crystallizes in the trigonal R3m space group. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 10-coordinate geometry to three equivalent Rh(2), three equivalent Te(1), and four equivalent Se(1) atoms. All Rh(1)-Rh(2) bond lengths are 2.70 Å. All Rh(1)-Te(1) bond lengths are 2.70 Å. There are three shorter (2.72 Å) and one longer (3.39 Å) Rh(1)-Se(1) bond length. In the second Rh site, Rh(2) is bonded in a distorted q6 geometry to three equivalent Rh(1), four equivalent Te(1), and three equivalent Se(1) atoms. There are three shorter (2.72 Å) and one longer (3.39 Å) Rh(2)-Te(1) bond length. All Rh(2)-Se(1) bond lengths are 2.70 Å. Te(1) is bonded in a single-bond geometry to three equivalent Rh(1), four equivalent Rh(2), and one Se(1) atom. The Te(1)-Se(1) bond length is 0.62 Å. Se(1) is bonded in a single-bond geometry to three equivalent Rh(2), four equivalent Rh(1), and one Te(1) atom.