data_TcSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSb2Se
_chemical_formula_sum   'Tc1 Sb2 Se1'
_cell_volume   82.0
_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
  Tc  Tc3  1  0.72  0.72  0.72  1.0
  Sb  Sb0  1  0.45  0.45  0.45  1.0
  Sb  Sb1  1  0.17  0.17  0.17  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TcSb2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TcSb2Se
_chemical_formula_sum   'Tc3 Sb6 Se3'
_cell_volume   246.01
_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
  Tc  Tc0  3  0.0  0.0  0.28  1.0
  Sb  Sb1  3  0.0  0.0  0.55  1.0
  Sb  Sb2  3  0.0  0.0  0.83  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Tc Sb Sb Se
Tc Sb Sb Se 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 3 + + + 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o o o 
TcSb2Se crystallizes in the trigonal R3m space group. Tc(1) is bonded in a 11-coordinate geometry to three equivalent Sb(2), four equivalent Sb(1), and four equivalent Se(1) atoms. All Tc(1)-Sb(2) bond lengths are 3.13 Å. There are three shorter (2.90 Å) and one longer (3.30 Å) Tc(1)-Sb(1) bond length. There are three shorter (2.90 Å) and one longer (3.30 Å) Tc(1)-Se(1) bond length. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 11-coordinate geometry to four equivalent Tc(1), four equivalent Sb(2), and three equivalent Se(1) atoms. There are three shorter (2.90 Å) and one longer (3.30 Å) Sb(1)-Sb(2) bond length. All Sb(1)-Se(1) bond lengths are 3.13 Å. In the second Sb site, Sb(2) is bonded in a single-bond geometry to three equivalent Tc(1), four equivalent Sb(1), and one Se(1) atom. The Sb(2)-Se(1) bond length is 2.06 Å. Se(1) is bonded in a distorted single-bond geometry to four equivalent Tc(1), one Sb(2), and three equivalent Sb(1) atoms.