data_Sb2Te4Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   19.98
_cell_angle_alpha   89.81
_cell_angle_beta   89.54
_cell_angle_gamma   89.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2Te4Pd3
_chemical_formula_sum   'Sb8 Te16 Pd12'
_cell_volume   888.35
_cell_formula_units_Z   4
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
  Sb  Sb0  1  0.59  0.88  0.18  1.0
  Sb  Sb1  1  0.54  0.85  0.53  1.0
  Sb  Sb2  1  0.48  0.82  0.86  1.0
  Sb  Sb3  1  0.03  0.53  0.13  1.0
  Sb  Sb4  1  0.98  0.5  0.48  1.0
  Sb  Sb5  1  0.94  0.49  0.82  1.0
  Sb  Sb6  1  0.96  0.92  0.77  1.0
  Sb  Sb7  1  0.9  0.91  0.12  1.0
  Te  Te8  1  0.84  0.89  0.45  1.0
  Te  Te9  1  0.36  0.27  0.51  1.0
  Te  Te10  1  0.31  0.25  0.86  1.0
  Te  Te11  1  0.25  0.23  0.21  1.0
  Te  Te12  1  0.31  0.89  0.13  1.0
  Te  Te13  1  0.27  0.87  0.48  1.0
  Te  Te14  1  0.21  0.84  0.83  1.0
  Te  Te15  1  0.96  0.21  0.14  1.0
  Te  Te16  1  0.91  0.18  0.49  1.0
  Te  Te17  1  0.84  0.16  0.82  1.0
  Te  Te18  1  0.98  0.89  0.47  1.0
  Te  Te19  1  0.92  0.88  0.81  1.0
  Te  Te20  1  0.89  0.82  0.16  1.0
  Te  Te21  1  0.63  0.54  0.81  1.0
  Te  Te22  1  0.57  0.51  0.15  1.0
  Te  Te23  1  0.52  0.49  0.48  1.0
  Pd  Pd24  1  0.16  0.36  0.65  1.0
  Pd  Pd25  1  0.1  0.34  1.0  1.0
  Pd  Pd26  1  0.07  0.35  0.35  1.0
  Pd  Pd27  1  0.47  0.06  0.61  1.0
  Pd  Pd28  1  0.42  0.05  0.97  1.0
  Pd  Pd29  1  0.34  0.01  0.31  1.0
  Pd  Pd30  1  0.42  0.38  0.33  1.0
  Pd  Pd31  1  0.38  0.36  0.68  1.0
  Pd  Pd32  1  0.31  0.34  0.0  1.0
  Pd  Pd33  1  0.18  0.07  0.97  1.0
  Pd  Pd34  1  0.12  0.05  0.33  1.0
  Pd  Pd35  1  0.07  0.03  0.66  1.0

data_Sb2Te4Pd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   19.98
_cell_angle_alpha   89.81
_cell_angle_beta   89.54
_cell_angle_gamma   89.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2Te4Pd3
_chemical_formula_sum   'Sb8 Te16 Pd12'
_cell_volume   888.35
_cell_formula_units_Z   4
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
  Sb  Sb0  1  0.03  0.53  0.13  1.0
  Sb  Sb1  1  0.48  0.82  0.86  1.0
  Sb  Sb2  1  0.54  0.85  0.53  1.0
  Sb  Sb3  1  0.59  0.88  0.18  1.0
  Sb  Sb4  1  0.9  0.91  0.12  1.0
  Sb  Sb5  1  0.94  0.49  0.82  1.0
  Sb  Sb6  1  0.96  0.92  0.77  1.0
  Sb  Sb7  1  0.98  0.5  0.48  1.0
  Te  Te8  1  0.21  0.84  0.83  1.0
  Te  Te9  1  0.25  0.23  0.21  1.0
  Te  Te10  1  0.27  0.87  0.48  1.0
  Te  Te11  1  0.31  0.25  0.86  1.0
  Te  Te12  1  0.31  0.89  0.13  1.0
  Te  Te13  1  0.36  0.27  0.51  1.0
  Te  Te14  1  0.52  0.49  0.48  1.0
  Te  Te15  1  0.57  0.51  0.15  1.0
  Te  Te16  1  0.63  0.54  0.81  1.0
  Te  Te17  1  0.84  0.89  0.45  1.0
  Te  Te18  1  0.84  0.16  0.82  1.0
  Te  Te19  1  0.89  0.82  0.16  1.0
  Te  Te20  1  0.91  0.18  0.49  1.0
  Te  Te21  1  0.92  0.88  0.81  1.0
  Te  Te22  1  0.96  0.21  0.14  1.0
  Te  Te23  1  0.98  0.89  0.47  1.0
  Pd  Pd24  1  0.07  0.35  0.35  1.0
  Pd  Pd25  1  0.07  0.03  0.66  1.0
  Pd  Pd26  1  0.1  0.34  1.0  1.0
  Pd  Pd27  1  0.12  0.05  0.33  1.0
  Pd  Pd28  1  0.16  0.36  0.65  1.0
  Pd  Pd29  1  0.18  0.07  0.97  1.0
  Pd  Pd30  1  0.31  0.34  0.0  1.0
  Pd  Pd31  1  0.34  0.01  0.31  1.0
  Pd  Pd32  1  0.38  0.36  0.68  1.0
  Pd  Pd33  1  0.42  0.05  0.97  1.0
  Pd  Pd34  1  0.42  0.38  0.33  1.0
  Pd  Pd35  1  0.47  0.06  0.61  1.0

Sb Sb Sb Sb Sb Sb Sb Sb Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
Sb Sb Sb Sb Sb Sb Sb Sb Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 22 o o o 0 12 o o o 0 20 o o o 0 7 o o o 1 13 o o o 1 27 o + o 1 8 o o o 2 14 o o o 2 10 o + o 2 21 o o o 3 15 - o o 3 7 - o o 3 20 - o o 3 11 o o o 3 22 - o o 4 16 o o o 4 8 o o o 4 26 + o o 4 18 o o o 5 17 o o o 5 21 o o o 5 19 o o o 5 10 + o o 6 19 o o o 6 14 + o o 6 17 o + o 6 35 + + o 7 20 o o o 7 15 o + o 8 18 o o o 8 16 o + o 9 23 o o o 9 27 o o o 10 14 o - o 10 17 - o o 10 33 o o o 10 25 o o o 10 28 o o o 10 21 o o o 10 32 o o + 11 15 - o o 11 34 o o o 11 12 o - o 11 29 o o o 11 30 o o o 11 22 o o o 12 22 o o o 13 18 - o o 14 19 - o o 15 22 o o o 16 18 o - o 17 19 o - o 20 22 o o o 23 30 o o o 24 31 o o o 24 35 o o o 25 32 o o + 26 34 o o o 26 30 o o o 27 35 o o o 27 31 o o o 28 33 o o o 29 34 o o o 29 30 o o o 30 34 o o o 
Pd3Sb2Te4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 3-coordinate geometry to one Pd(12), one Pd(8), and one Te(2) atom. The Pd(1)-Pd(12) bond length is 2.30 Å. The Pd(1)-Pd(8) bond length is 1.58 Å. The Pd(1)-Te(2) bond length is 3.14 Å. In the second Pd site, Pd(2) is bonded in a 1-coordinate geometry to one Pd(10), one Pd(9), one Sb(4), and one Te(3) atom. The Pd(2)-Pd(10) bond length is 1.99 Å. The Pd(2)-Pd(9) bond length is 1.41 Å. The Pd(2)-Sb(4) bond length is 2.86 Å. The Pd(2)-Te(3) bond length is 3.14 Å. In the third Pd site, Pd(3) is bonded in a 5-coordinate geometry to one Pd(11), one Pd(7), one Sb(5), one Te(4), and one Te(9) atom. The Pd(3)-Pd(11) bond length is 2.00 Å. The Pd(3)-Pd(7) bond length is 2.41 Å. The Pd(3)-Sb(5) bond length is 2.77 Å. The Pd(3)-Te(4) bond length is 3.12 Å. The Pd(3)-Te(9) bond length is 3.11 Å. In the fourth Pd site, Pd(4) is bonded in a 4-coordinate geometry to one Pd(12), one Pd(8), one Sb(2), and one Te(2) atom. The Pd(4)-Pd(12) bond length is 2.85 Å. The Pd(4)-Pd(8) bond length is 2.45 Å. The Pd(4)-Sb(2) bond length is 2.26 Å. The Pd(4)-Te(2) bond length is 2.62 Å. In the fifth Pd site, Pd(5) is bonded in a 1-coordinate geometry to one Pd(10), one Sb(3), and one Te(3) atom. The Pd(5)-Pd(10) bond length is 1.62 Å. The Pd(5)-Sb(3) bond length is 2.75 Å. The Pd(5)-Te(3) bond length is 2.63 Å. In the sixth Pd site, Pd(6) is bonded in a 4-coordinate geometry to one Pd(11), one Pd(7), one Sb(1), and one Te(4) atom. The Pd(6)-Pd(11) bond length is 1.57 Å. The Pd(6)-Pd(7) bond length is 2.60 Å. The Pd(6)-Sb(1) bond length is 3.17 Å. The Pd(6)-Te(4) bond length is 2.50 Å. In the seventh Pd site, Pd(7) is bonded in a 4-coordinate geometry to one Pd(3), one Pd(6), one Te(16), and one Te(4) atom. The Pd(7)-Te(16) bond length is 3.05 Å. The Pd(7)-Te(4) bond length is 2.90 Å. In the eighth Pd site, Pd(8) is bonded in a distorted single-bond geometry to one Pd(1) and one Pd(4) atom. In the ninth Pd site, Pd(9) is bonded in a distorted single-bond geometry to one Pd(10), one Pd(2), and one Te(3) atom. The Pd(9)-Pd(10) bond length is 2.14 Å. The Pd(9)-Te(3) bond length is 2.86 Å. In the tenth Pd site, Pd(10) is bonded in a 5-coordinate geometry to one Pd(2), one Pd(5), one Pd(9), one Te(3), and one Te(7) atom. The Pd(10)-Te(3) bond length is 2.60 Å. The Pd(10)-Te(7) bond length is 3.18 Å. In the eleventh Pd site, Pd(11) is bonded in a distorted bent 120 degrees geometry to one Pd(3), one Pd(6), and one Te(4) atom. The Pd(11)-Te(4) bond length is 2.84 Å. In the twelfth Pd site, Pd(12) is bonded in a 3-coordinate geometry to one Pd(1), one Pd(4), and one Sb(7) atom. The Pd(12)-Sb(7) bond length is 2.43 Å. There are eight inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to one Pd(6), one Te(13), one Te(15), one Te(4), and one Te(5) atom. The Sb(1)-Te(13) bond length is 2.01 Å. The Sb(1)-Te(15) bond length is 2.52 Å. The Sb(1)-Te(4) bond length is 3.35 Å. The Sb(1)-Te(5) bond length is 2.16 Å. In the second Sb site, Sb(2) is bonded in a 4-coordinate geometry to one Pd(4), one Te(1), one Te(16), and one Te(6) atom. The Sb(2)-Te(1) bond length is 2.55 Å. The Sb(2)-Te(16) bond length is 2.64 Å. The Sb(2)-Te(6) bond length is 2.04 Å. In the third Sb site, Sb(3) is bonded in a 3-coordinate geometry to one Pd(5), one Te(14), one Te(3), and one Te(7) atom. The Sb(3)-Te(14) bond length is 2.28 Å. The Sb(3)-Te(3) bond length is 3.06 Å. The Sb(3)-Te(7) bond length is 1.88 Å. In the fourth Sb site, Sb(4) is bonded in a 3-coordinate geometry to one Pd(2), one Te(13), one Te(4), and one Te(8) atom. The Sb(4)-Te(13) bond length is 2.29 Å. The Sb(4)-Te(4) bond length is 3.00 Å. The Sb(4)-Te(8) bond length is 2.23 Å. In the fifth Sb site, Sb(5) is bonded in a 7-coordinate geometry to one Pd(3), one Te(1), one Te(11), one Te(16), one Te(2), one Te(6), and one Te(9) atom. The Sb(5)-Te(1) bond length is 2.79 Å. The Sb(5)-Te(11) bond length is 2.59 Å. The Sb(5)-Te(16) bond length is 3.03 Å. The Sb(5)-Te(2) bond length is 3.04 Å. The Sb(5)-Te(6) bond length is 3.12 Å. The Sb(5)-Te(9) bond length is 2.18 Å. In the sixth Sb site, Sb(6) is bonded in a 5-coordinate geometry to one Te(10), one Te(12), one Te(14), one Te(3), and one Te(7) atom. The Sb(6)-Te(10) bond length is 2.33 Å. The Sb(6)-Te(12) bond length is 2.59 Å. The Sb(6)-Te(14) bond length is 2.11 Å. The Sb(6)-Te(3) bond length is 3.04 Å. The Sb(6)-Te(7) bond length is 2.93 Å. In the seventh Sb site, Sb(7) is bonded in a single-bond geometry to one Pd(12), one Te(10), and one Te(12) atom. The Sb(7)-Te(10) bond length is 2.03 Å. The Sb(7)-Te(12) bond length is 0.81 Å. In the eighth Sb site, Sb(8) is bonded in a distorted single-bond geometry to one Te(13) and one Te(8) atom. The Sb(8)-Te(13) bond length is 1.09 Å. The Sb(8)-Te(8) bond length is 2.11 Å. There are sixteen inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to one Sb(2), one Sb(5), and one Te(11) atom. The Te(1)-Te(11) bond length is 1.07 Å. In the second Te site, Te(2) is bonded in a 2-coordinate geometry to one Pd(1), one Pd(4), one Sb(5), and one Te(16) atom. The Te(2)-Te(16) bond length is 1.94 Å. In the third Te site, Te(3) is bonded in a 9-coordinate geometry to one Pd(10), one Pd(2), one Pd(5), one Pd(9), one Sb(3), one Sb(6), one Te(10), one Te(14), and one Te(7) atom. The Te(3)-Te(10) bond length is 3.25 Å. The Te(3)-Te(14) bond length is 3.08 Å. The Te(3)-Te(7) bond length is 2.87 Å. In the fourth Te site, Te(4) is bonded in a 9-coordinate geometry to one Pd(11), one Pd(3), one Pd(6), one Pd(7), one Sb(1), one Sb(4), one Te(15), one Te(5), and one Te(8) atom. The Te(4)-Te(15) bond length is 3.14 Å. The Te(4)-Te(5) bond length is 2.82 Å. The Te(4)-Te(8) bond length is 2.34 Å. In the fifth Te site, Te(5) is bonded in a distorted single-bond geometry to one Sb(1) and one Te(4) atom. In the sixth Te site, Te(6) is bonded in a distorted bent 150 degrees geometry to one Sb(2), one Sb(5), and one Te(11) atom. The Te(6)-Te(11) bond length is 1.92 Å. In the seventh Te site, Te(7) is bonded in a 1-coordinate geometry to one Pd(10), one Sb(3), one Sb(6), and one Te(3) atom. In the eighth Te site, Te(8) is bonded in a 3-coordinate geometry to one Sb(4), one Sb(8), and one Te(4) atom. In the ninth Te site, Te(9) is bonded in a 2-coordinate geometry to one Pd(3), one Sb(5), and one Te(11) atom. The Te(9)-Te(11) bond length is 2.03 Å. In the tenth Te site, Te(10) is bonded in a 3-coordinate geometry to one Sb(6), one Sb(7), one Te(12), and one Te(3) atom. The Te(10)-Te(12) bond length is 1.96 Å. In the eleventh Te site, Te(11) is bonded in a distorted single-bond geometry to one Sb(5), one Te(1), one Te(6), and one Te(9) atom. In the twelfth Te site, Te(12) is bonded in a single-bond geometry to one Sb(6), one Sb(7), and one Te(10) atom. In the thirteenth Te site, Te(13) is bonded in a single-bond geometry to one Sb(1), one Sb(4), and one Sb(8) atom. In the fourteenth Te site, Te(14) is bonded in a distorted bent 120 degrees geometry to one Sb(3), one Sb(6), and one Te(3) atom. In the fifteenth Te site, Te(15) is bonded in a 1-coordinate geometry to one Sb(1) and one Te(4) atom. In the sixteenth Te site, Te(16) is bonded in a 4-coordinate geometry to one Pd(7), one Sb(2), one Sb(5), and one Te(2) atom.