data_TcSb4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSb4Se
_chemical_formula_sum   'Tc1 Sb4 Se1'
_cell_volume   162.38
_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  Tc5  1  0.17  0.17  0.17  1.0
  Sb  Sb0  1  0.24  0.24  0.42  1.0
  Sb  Sb1  1  0.24  0.42  0.24  1.0
  Sb  Sb2  1  0.42  0.24  0.24  1.0
  Sb  Sb3  1  0.42  0.42  0.42  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_TcSb4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   15.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TcSb4Se
_chemical_formula_sum   'Tc3 Sb12 Se3'
_cell_volume   487.14
_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  0.83  1.0
  Sb  Sb1  9  0.06  0.11  0.7  1.0
  Sb  Sb2  3  0.0  0.0  0.58  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Tc Sb Sb Sb Sb Se
Tc Sb Sb Sb Sb Se 0 5 o o o 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 3 4 o o o 3 5 + o o 
TcSb4Se crystallizes in the trigonal R3m space group. Tc(1) is bonded in a distorted single-bond geometry to three equivalent Sb(1) and one Se(1) atom. All Tc(1)-Sb(1) bond lengths are 2.13 Å. The Tc(1)-Se(1) bond length is 2.48 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Tc(1), one Sb(2), two equivalent Sb(1), and one Se(1) atom. The Sb(1)-Sb(2) bond length is 1.82 Å. Both Sb(1)-Sb(1) bond lengths are 1.05 Å. The Sb(1)-Se(1) bond length is 2.97 Å. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. Se(1) is bonded in a distorted trigonal pyramidal geometry to one Tc(1) and three equivalent Sb(1) atoms.