data_TiP4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.82
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiP4Pb
_chemical_formula_sum   'Ti4 P16 Pb4'
_cell_volume   533.51
_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
  Ti  Ti20  1  0.16  0.76  0.1  1.0
  Ti  Ti21  1  0.0  0.46  0.29  1.0
  Ti  Ti22  1  0.16  0.06  0.29  1.0
  Ti  Ti23  1  0.0  0.35  0.1  1.0
  P  P0  1  0.96  0.07  0.65  1.0
  P  P1  1  0.2  0.34  0.84  1.0
  P  P2  1  0.36  0.07  0.54  1.0
  P  P3  1  0.12  0.34  0.74  1.0
  P  P4  1  0.36  0.75  0.74  1.0
  P  P5  1  0.12  0.47  0.54  1.0
  P  P6  1  0.96  0.75  0.84  1.0
  P  P7  1  0.2  0.47  0.65  1.0
  P  P8  1  0.66  0.22  0.48  1.0
  P  P9  1  0.5  0.01  0.68  1.0
  P  P10  1  0.66  0.22  0.71  1.0
  P  P11  1  0.82  0.01  0.9  1.0
  P  P12  1  0.66  0.6  0.9  1.0
  P  P13  1  0.82  0.81  0.71  1.0
  P  P14  1  0.66  0.6  0.68  1.0
  P  P15  1  0.5  0.81  0.48  1.0
  Pb  Pb16  1  0.16  0.41  0.0  1.0
  Pb  Pb17  1  0.0  0.0  0.19  1.0
  Pb  Pb18  1  0.16  0.41  0.19  1.0
  Pb  Pb19  1  0.0  0.0  0.0  1.0

data_TiP4Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.32
_cell_length_b   6.82
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiP4Pb
_chemical_formula_sum   'Ti4 P16 Pb4'
_cell_volume   533.51
_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
  Ti  Ti0  1  0.0  0.35  0.1  1.0
  Ti  Ti1  1  0.0  0.46  0.29  1.0
  Ti  Ti2  1  0.16  0.06  0.29  1.0
  Ti  Ti3  1  0.16  0.76  0.1  1.0
  P  P4  1  0.12  0.34  0.74  1.0
  P  P5  1  0.12  0.47  0.54  1.0
  P  P6  1  0.2  0.34  0.84  1.0
  P  P7  1  0.2  0.47  0.65  1.0
  P  P8  1  0.36  0.07  0.54  1.0
  P  P9  1  0.36  0.75  0.74  1.0
  P  P10  1  0.5  0.01  0.68  1.0
  P  P11  1  0.5  0.81  0.48  1.0
  P  P12  1  0.66  0.22  0.48  1.0
  P  P13  1  0.66  0.6  0.68  1.0
  P  P14  1  0.66  0.22  0.71  1.0
  P  P15  1  0.66  0.6  0.9  1.0
  P  P16  1  0.82  0.01  0.9  1.0
  P  P17  1  0.82  0.81  0.71  1.0
  P  P18  1  0.96  0.07  0.65  1.0
  P  P19  1  0.96  0.75  0.84  1.0
  Pb  Pb20  1  0.0  0.0  0.0  1.0
  Pb  Pb21  1  0.0  0.0  0.19  1.0
  Pb  Pb22  1  0.16  0.41  0.0  1.0
  Pb  Pb23  1  0.16  0.41  0.19  1.0

Ti Ti Ti Ti P P P P P P P P P P P P P P P P Pb Pb Pb Pb
Ti Ti Ti Ti P P P P P P P P P P P P P P P P Pb Pb Pb Pb 0 23 o + o 0 21 o + o 0 20 o o o 0 22 o o o 1 22 o o o 2 21 o o o 3 20 o o o 3 22 o o o 4 17 o - o 4 14 o o o 4 7 + o o 5 7 o o o 6 19 o - o 6 13 o o o 6 12 o o o 7 11 o o o 8 11 o o o 8 18 o o o 8 13 o + o 9 11 o o o 10 16 o o o 10 17 o o o 10 15 o + o 12 14 o o o 13 14 o o o 15 23 + o + 16 18 o o o 17 18 o o o 
TiPbP4 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to one Pb(1), one Pb(2), one Pb(3), and one Pb(4) atom. The Ti(1)-Pb(1) bond length is 2.68 Å. The Ti(1)-Pb(2) bond length is 2.27 Å. The Ti(1)-Pb(3) bond length is 2.68 Å. The Ti(1)-Pb(4) bond length is 2.27 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Pb(3) and one P(6) atom. The Ti(2)-Pb(3) bond length is 1.61 Å. The Ti(2)-P(6) bond length is 3.22 Å. In the third Ti site, Ti(3) is bonded in a single-bond geometry to one Pb(2) and one P(3) atom. The Ti(3)-Pb(2) bond length is 1.61 Å. The Ti(3)-P(3) bond length is 3.36 Å. In the fourth Ti site, Ti(4) is bonded in a distorted L-shaped geometry to one Pb(1), one Pb(3), and one Pb(4) atom. The Ti(4)-Pb(1) bond length is 1.61 Å. The Ti(4)-Pb(3) bond length is 1.61 Å. The Ti(4)-Pb(4) bond length is 2.68 Å. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(4), and one P(2) atom. The Pb(1)-P(2) bond length is 1.99 Å. In the second Pb site, Pb(2) is bonded in a 1-coordinate geometry to one Ti(1) and one Ti(3) atom. In the third Pb site, Pb(3) is bonded in a distorted water-like geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(4), one P(12), and one P(7) atom. The Pb(4)-P(12) bond length is 1.68 Å. The Pb(4)-P(7) bond length is 2.58 Å. There are sixteen inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one P(11), one P(14), one P(3), and one P(4) atom. The P(1)-P(11) bond length is 2.27 Å. The P(1)-P(14) bond length is 2.11 Å. The P(1)-P(3) bond length is 2.83 Å. The P(1)-P(4) bond length is 2.38 Å. In the second P site, P(2) is bonded in a bent 150 degrees geometry to one Pb(1) and one P(4) atom. The P(2)-P(4) bond length is 1.42 Å. In the third P site, P(3) is bonded in a 5-coordinate geometry to one Ti(3), one P(1), one P(10), one P(16), and one P(9) atom. The P(3)-P(10) bond length is 1.96 Å. The P(3)-P(16) bond length is 2.11 Å. The P(3)-P(9) bond length is 2.27 Å. In the fourth P site, P(4) is bonded in a distorted trigonal planar geometry to one P(1), one P(2), and one P(8) atom. The P(4)-P(8) bond length is 1.46 Å. In the fifth P site, P(5) is bonded in a 3-coordinate geometry to one P(10), one P(15), and one P(8) atom. The P(5)-P(10) bond length is 2.11 Å. The P(5)-P(15) bond length is 2.27 Å. The P(5)-P(8) bond length is 2.38 Å. In the sixth P site, P(6) is bonded in a linear geometry to one Ti(2) and one P(8) atom. The P(6)-P(8) bond length is 1.42 Å. In the seventh P site, P(7) is bonded in a 4-coordinate geometry to one Pb(4), one P(12), one P(13), and one P(14) atom. The P(7)-P(12) bond length is 2.11 Å. The P(7)-P(13) bond length is 2.27 Å. The P(7)-P(14) bond length is 1.96 Å. In the eighth P site, P(8) is bonded in a distorted trigonal planar geometry to one P(4), one P(5), and one P(6) atom. In the ninth P site, P(9) is bonded in a distorted single-bond geometry to one P(3) atom. In the tenth P site, P(10) is bonded in a 4-coordinate geometry to one P(11), one P(14), one P(3), and one P(5) atom. The P(10)-P(11) bond length is 1.79 Å. The P(10)-P(14) bond length is 2.43 Å. In the eleventh P site, P(11) is bonded in a 3-coordinate geometry to one P(1), one P(10), and one P(15) atom. The P(11)-P(15) bond length is 2.64 Å. In the twelfth P site, P(12) is bonded in a distorted single-bond geometry to one Pb(4) and one P(7) atom. In the thirteenth P site, P(13) is bonded in a distorted single-bond geometry to one P(7) atom. In the fourteenth P site, P(14) is bonded in a 4-coordinate geometry to one P(1), one P(10), one P(15), and one P(7) atom. The P(14)-P(15) bond length is 1.79 Å. In the fifteenth P site, P(15) is bonded in a 3-coordinate geometry to one P(11), one P(14), and one P(5) atom. In the sixteenth P site, P(16) is bonded in a single-bond geometry to one P(3) atom.