data_Te2OsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2OsSe
_chemical_formula_sum   'Te2 Os1 Se1'
_cell_volume   83.53
_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  Te2  1  0.2  0.2  0.2  1.0
  Te  Te3  1  0.47  0.47  0.47  1.0
  Os  Os0  1  0.73  0.73  0.73  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Te2OsSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Te2OsSe
_chemical_formula_sum   'Te6 Os3 Se3'
_cell_volume   250.58
_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  0.53  1.0
  Te  Te1  3  0.0  0.0  0.8  1.0
  Os  Os2  3  0.0  0.0  0.27  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Te Te Os Se
Te Te Os Se 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o 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 - 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
OsTe2Se crystallizes in the trigonal R3m space group. Os(1) is bonded in a 11-coordinate geometry to three equivalent Te(1), four equivalent Te(2), and four equivalent Se(1) atoms. All Os(1)-Te(1) bond lengths are 3.27 Å. There are three shorter (2.95 Å) and one longer (3.19 Å) Os(1)-Te(2) bond length. There are three shorter (2.95 Å) and one longer (3.19 Å) Os(1)-Se(1) bond length. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to three equivalent Os(1), four equivalent Te(2), and one Se(1) atom. There are three shorter (2.95 Å) and one longer (3.19 Å) Te(1)-Te(2) bond length. The Te(1)-Se(1) bond length is 2.45 Å. In the second Te site, Te(2) is bonded in a 11-coordinate geometry to four equivalent Os(1), four equivalent Te(1), and three equivalent Se(1) atoms. All Te(2)-Se(1) bond lengths are 3.27 Å. Se(1) is bonded in a 1-coordinate geometry to four equivalent Os(1), one Te(1), and three equivalent Te(2) atoms.