data_Ta2TePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TePb
_chemical_formula_sum   'Ta2 Te1 Pb1'
_cell_volume   86.55
_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
  Ta  Ta1  1  0.76  0.76  0.76  1.0
  Ta  Ta2  1  0.51  0.51  0.51  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.27  0.27  0.27  1.0

data_Ta2TePb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta2TePb
_chemical_formula_sum   'Ta6 Te3 Pb3'
_cell_volume   259.66
_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
  Ta  Ta0  3  0.0  0.0  0.24  1.0
  Ta  Ta1  3  0.0  0.0  0.49  1.0
  Te  Te2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.73  1.0

Ta Ta Te Pb
Ta2PbTe crystallizes in the trigonal R3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent Pb(1) and four equivalent Te(1) atoms to form distorted TaTe4Pb6 tetrahedra that share corners with six equivalent Ta(1)Te4Pb6 tetrahedra, edges with twelve equivalent Ta(2)Te6Pb4 tetrahedra, faces with four equivalent Ta(2)Te6Pb4 tetrahedra, and faces with twelve equivalent Ta(1)Te4Pb6 tetrahedra. There are three shorter (3.44 Å) and three longer (3.59 Å) Ta(1)-Pb(1) bond lengths. There is one shorter (2.97 Å) and three longer (3.06 Å) Ta(1)-Te(1) bond lengths. In the second Ta site, Ta(2) is bonded to four equivalent Pb(1) and six equivalent Te(1) atoms to form distorted TaTe6Pb4 tetrahedra that share corners with six equivalent Ta(2)Te6Pb4 tetrahedra, edges with twelve equivalent Ta(1)Te4Pb6 tetrahedra, faces with four equivalent Ta(1)Te4Pb6 tetrahedra, and faces with twelve equivalent Ta(2)Te6Pb4 tetrahedra. There is one shorter (2.97 Å) and three longer (3.06 Å) Ta(2)-Pb(1) bond lengths. There are three shorter (3.44 Å) and three longer (3.59 Å) Ta(2)-Te(1) bond lengths. Pb(1) is bonded in a 14-coordinate geometry to four equivalent Ta(2), six equivalent Ta(1), and four equivalent Te(1) atoms. There are three shorter (2.98 Å) and one longer (3.24 Å) Pb(1)-Te(1) bond length. Te(1) is bonded in a 14-coordinate geometry to four equivalent Ta(1), six equivalent Ta(2), and four equivalent Pb(1) atoms.