data_TcTe2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcTe2Pb
_chemical_formula_sum   'Tc1 Te2 Pb1'
_cell_volume   98.98
_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  Tc1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.51  0.51  0.51  1.0
  Te  Te3  1  0.67  0.67  0.67  1.0
  Pb  Pb0  1  0.84  0.84  0.84  1.0

data_TcTe2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TcTe2Pb
_chemical_formula_sum   'Tc3 Te6 Pb3'
_cell_volume   296.94
_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  0.0  1.0
  Te  Te1  3  0.0  0.0  0.33  1.0
  Te  Te2  3  0.0  0.0  0.49  1.0
  Pb  Pb3  3  0.0  0.0  0.16  1.0

Tc Te Te Pb
Tc Te Te Pb 0 3 - - - 1 2 o o o 2 3 o o o 
TcPbTe2 crystallizes in the trigonal R3m space group. Tc(1) is bonded in a distorted single-bond geometry to one Pb(1) and three equivalent Te(2) atoms. The Tc(1)-Pb(1) bond length is 2.09 Å. All Tc(1)-Te(2) bond lengths are 3.00 Å. Pb(1) is bonded in a distorted linear geometry to one Tc(1), one Te(2), and three equivalent Te(1) atoms. The Pb(1)-Te(2) bond length is 2.09 Å. All Pb(1)-Te(1) bond lengths are 3.00 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Pb(1) and one Te(2) atom to form TeTePb3 trigonal pyramids that share corners with three equivalent Te(2)Tc3TePb trigonal bipyramids and corners with six equivalent Te(1)TePb3 trigonal pyramids. The Te(1)-Te(2) bond length is 2.09 Å. In the second Te site, Te(2) is bonded to three equivalent Tc(1), one Pb(1), and one Te(1) atom to form distorted TeTc3TePb trigonal bipyramids that share corners with six equivalent Te(2)Tc3TePb trigonal bipyramids and corners with three equivalent Te(1)TePb3 trigonal pyramids.