data_Ca2P4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   7.62
_cell_length_c   16.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2P4Pb
_chemical_formula_sum   'Ca8 P16 Pb4'
_cell_volume   706.8
_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
  Ca  Ca0  1  0.5  0.36  0.84  1.0
  Ca  Ca1  1  0.25  0.26  0.27  1.0
  Ca  Ca2  1  1.0  0.17  0.59  1.0
  Ca  Ca3  1  0.25  0.45  0.03  1.0
  Ca  Ca4  1  1.0  0.26  0.03  1.0
  Ca  Ca5  1  0.25  0.36  0.59  1.0
  Ca  Ca6  1  0.5  0.45  0.27  1.0
  Ca  Ca7  1  0.25  0.17  0.84  1.0
  P  P8  1  0.8  0.11  0.16  1.0
  P  P9  1  0.95  0.51  0.6  1.0
  P  P10  1  0.7  0.92  0.27  1.0
  P  P11  1  0.55  0.7  0.7  1.0
  P  P12  1  0.7  0.51  0.7  1.0
  P  P13  1  0.55  0.11  0.27  1.0
  P  P14  1  0.8  0.7  0.6  1.0
  P  P15  1  0.95  0.92  0.16  1.0
  P  P16  1  0.15  0.28  0.24  1.0
  P  P17  1  0.6  0.34  0.67  1.0
  P  P18  1  0.35  0.09  0.19  1.0
  P  P19  1  0.9  0.53  0.62  1.0
  P  P20  1  0.35  0.34  0.62  1.0
  P  P21  1  0.9  0.28  0.19  1.0
  P  P22  1  0.15  0.53  0.67  1.0
  P  P23  1  0.6  0.09  0.24  1.0
  Pb  Pb24  1  0.0  0.0  0.0  1.0
  Pb  Pb25  1  0.75  0.0  0.43  1.0
  Pb  Pb26  1  0.0  0.81  0.43  1.0
  Pb  Pb27  1  0.75  0.81  0.0  1.0

data_Ca2P4Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.5
_cell_length_b   7.62
_cell_length_c   16.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2P4Pb
_chemical_formula_sum   'Ca8 P16 Pb4'
_cell_volume   706.8
_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
  Ca  Ca0  1  0.25  0.17  0.84  1.0
  Ca  Ca1  1  0.25  0.26  0.27  1.0
  Ca  Ca2  1  0.25  0.36  0.59  1.0
  Ca  Ca3  1  0.25  0.45  0.03  1.0
  Ca  Ca4  1  0.5  0.36  0.84  1.0
  Ca  Ca5  1  0.5  0.45  0.27  1.0
  Ca  Ca6  1  1.0  0.17  0.59  1.0
  Ca  Ca7  1  1.0  0.26  0.03  1.0
  P  P8  1  0.15  0.28  0.24  1.0
  P  P9  1  0.15  0.53  0.67  1.0
  P  P10  1  0.35  0.09  0.19  1.0
  P  P11  1  0.35  0.34  0.62  1.0
  P  P12  1  0.55  0.11  0.27  1.0
  P  P13  1  0.55  0.7  0.7  1.0
  P  P14  1  0.6  0.09  0.24  1.0
  P  P15  1  0.6  0.34  0.67  1.0
  P  P16  1  0.7  0.51  0.7  1.0
  P  P17  1  0.7  0.92  0.27  1.0
  P  P18  1  0.8  0.11  0.16  1.0
  P  P19  1  0.8  0.7  0.6  1.0
  P  P20  1  0.9  0.28  0.19  1.0
  P  P21  1  0.9  0.53  0.62  1.0
  P  P22  1  0.95  0.51  0.6  1.0
  P  P23  1  0.95  0.92  0.16  1.0
  Pb  Pb24  1  0.0  0.0  0.0  1.0
  Pb  Pb25  1  0.0  0.81  0.43  1.0
  Pb  Pb26  1  0.75  0.0  0.43  1.0
  Pb  Pb27  1  0.75  0.81  0.0  1.0

Ca Ca Ca Ca Ca Ca Ca Ca P P P P P P P P P P P P P P P P Pb Pb Pb Pb
Ca Ca Ca Ca Ca Ca Ca Ca P P P P P P P P P P P P P P P P Pb Pb Pb Pb 0 7 o o o 1 16 o o o 1 6 o o o 1 18 o o o 2 20 + o o 2 5 + o o 3 4 - o o 4 24 + o o 5 20 o o o 5 22 o o o 6 16 o o o 8 23 o o o 8 15 o - o 8 21 o o o 9 19 o o o 9 14 o o o 9 22 + o o 10 23 o + o 10 13 o + o 11 12 o o o 12 17 o o o 12 19 o o o 13 23 o o o 13 18 o o o 14 19 o o o 16 18 o o o 16 21 - o o 17 20 o o o 18 23 o o o 19 22 + o o 20 22 o o o 24 27 - - o 25 26 + - o 
Ca2PbP4 crystallizes in the triclinic P1 space group. There are eight inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Ca(8), one P(10), and one P(5) atom. The Ca(1)-Ca(8) bond length is 2.00 Å. The Ca(1)-P(10) bond length is 2.83 Å. The Ca(1)-P(5) bond length is 2.80 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ca(7), one P(11), and one P(9) atom. The Ca(2)-Ca(7) bond length is 2.00 Å. The Ca(2)-P(11) bond length is 1.94 Å. The Ca(2)-P(9) bond length is 0.74 Å. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one Ca(6), one Pb(2), one P(10), one P(13), and one P(2) atom. The Ca(3)-Ca(6) bond length is 2.00 Å. The Ca(3)-Pb(2) bond length is 3.32 Å. The Ca(3)-P(10) bond length is 2.90 Å. The Ca(3)-P(13) bond length is 2.36 Å. The Ca(3)-P(2) bond length is 2.61 Å. In the fourth Ca site, Ca(4) is bonded in a 1-coordinate geometry to one Ca(5) and two equivalent Pb(4) atoms. The Ca(4)-Ca(5) bond length is 2.00 Å. There is one shorter (3.91 Å) and one longer (3.92 Å) Ca(4)-Pb(4) bond length. In the fifth Ca site, Ca(5) is bonded in a distorted single-bond geometry to one Ca(4), one Pb(1), one P(1), and one P(14) atom. The Ca(5)-Pb(1) bond length is 2.03 Å. The Ca(5)-P(1) bond length is 2.80 Å. The Ca(5)-P(14) bond length is 2.83 Å. In the sixth Ca site, Ca(6) is bonded in a single-bond geometry to one Ca(3), one P(13), and one P(15) atom. The Ca(6)-P(13) bond length is 0.74 Å. The Ca(6)-P(15) bond length is 1.94 Å. In the seventh Ca site, Ca(7) is bonded in a 4-coordinate geometry to one Ca(2), one P(14), one P(6), and one P(9) atom. The Ca(7)-P(14) bond length is 2.90 Å. The Ca(7)-P(6) bond length is 2.61 Å. The Ca(7)-P(9) bond length is 2.36 Å. In the eighth Ca site, Ca(8) is bonded in a bent 120 degrees geometry to one Ca(1) and one Pb(1) atom. The Ca(8)-Pb(1) bond length is 3.32 Å. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted single-bond geometry to one Ca(5), one Ca(8), and one Pb(4) atom. The Pb(1)-Pb(4) bond length is 2.00 Å. In the second Pb site, Pb(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(3), one Pb(3), one P(3), and one P(6) atom. The Pb(2)-Pb(3) bond length is 2.00 Å. The Pb(2)-P(3) bond length is 2.86 Å. The Pb(2)-P(6) bond length is 3.09 Å. In the third Pb site, Pb(3) is bonded in a 2-coordinate geometry to one Pb(2) and one P(7) atom. The Pb(3)-P(7) bond length is 3.09 Å. In the fourth Pb site, Pb(4) is bonded in a distorted square co-planar geometry to two equivalent Ca(4), one Pb(1), and one P(8) atom. The Pb(4)-P(8) bond length is 3.09 Å. There are sixteen inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Ca(5), one P(14), one P(16), and one P(8) atom. The P(1)-P(14) bond length is 1.47 Å. The P(1)-P(16) bond length is 1.73 Å. The P(1)-P(8) bond length is 1.65 Å. In the second P site, P(2) is bonded in a distorted single-bond geometry to one Ca(3) and one P(12) atom. The P(2)-P(12) bond length is 0.54 Å. In the third P site, P(3) is bonded in a distorted single-bond geometry to one Pb(2) and one P(16) atom. The P(3)-P(16) bond length is 1.47 Å. In the fourth P site, P(4) is bonded in a 1-coordinate geometry to one P(5) atom. The P(4)-P(5) bond length is 1.65 Å. In the fifth P site, P(5) is bonded in a 4-coordinate geometry to one Ca(1), one P(10), one P(12), and one P(4) atom. The P(5)-P(10) bond length is 1.47 Å. The P(5)-P(12) bond length is 1.73 Å. In the sixth P site, P(6) is bonded in a distorted single-bond geometry to one Ca(7), one Pb(2), and one P(16) atom. The P(6)-P(16) bond length is 0.54 Å. In the seventh P site, P(7) is bonded in a distorted single-bond geometry to one Pb(3) and one P(12) atom. The P(7)-P(12) bond length is 1.47 Å. In the eighth P site, P(8) is bonded in a distorted single-bond geometry to one Pb(4) and one P(1) atom. In the ninth P site, P(9) is bonded in a single-bond geometry to one Ca(2), one Ca(7), and one P(14) atom. The P(9)-P(14) bond length is 1.61 Å. In the tenth P site, P(10) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one P(13), and one P(5) atom. The P(10)-P(13) bond length is 1.61 Å. In the eleventh P site, P(11) is bonded in a 2-coordinate geometry to one Ca(2) and one P(16) atom. The P(11)-P(16) bond length is 1.61 Å. In the twelfth P site, P(12) is bonded in a single-bond geometry to one P(15), one P(2), one P(5), and one P(7) atom. The P(12)-P(15) bond length is 1.61 Å. In the thirteenth P site, P(13) is bonded in a single-bond geometry to one Ca(3), one Ca(6), and one P(10) atom. In the fourteenth P site, P(14) is bonded in a 4-coordinate geometry to one Ca(5), one Ca(7), one P(1), and one P(9) atom. In the fifteenth P site, P(15) is bonded in a 2-coordinate geometry to one Ca(6) and one P(12) atom. In the sixteenth P site, P(16) is bonded in a single-bond geometry to one P(1), one P(11), one P(3), and one P(6) atom.