The crystal structure described by Ca2AlPbOF8 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to one F(1), one F(14), one F(15), one F(2), one F(4), one F(6), one F(7), and one F(8) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one F(1), one F(13), one F(2), one F(3), one F(5), one F(7), and one F(8) atom. In the third Ca site, Ca(3) is bonded in a distorted body-centered cubic geometry to one F(1), one F(14), one F(15), one F(2), one F(4), one F(6), one F(7), and one F(8) atom. In the fourth Ca site, Ca(4) is bonded in a distorted body-centered cubic geometry to one O(1), one F(1), one F(13), one F(2), one F(3), one F(5), one F(7), and one F(8) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one F(11), one F(13), one F(16), one F(3), one F(5), and one F(9) atom to form AlF6 octahedra that share corners with three equivalent Pb(1)O2F3 square pyramids. In the second Al site, Al(2) is bonded to one O(2), one F(10), one F(12), one F(14), one F(4), and one F(6) atom to form AlOF5 octahedra that share  a cornercorner with one Pb(1)O2F3 square pyramid. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one O(1), one O(2), one F(11), one F(16), and one F(9) atom to form PbO2F3 square pyramids that share  a cornercorner with one Al(2)OF5 octahedra and corners with three equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-63°. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(2), one F(10), one F(12), one F(15), and one F(16) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Al(2), one Pb(1), and one Pb(2) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Ca(4) atom to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F site, F(2) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Ca(4) atom to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Ca(2), one Ca(4), and one Al(1) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ca(3), and one Al(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), and one Al(1) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one Al(2) atom. In the seventh F site, F(7) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Ca(4) atom to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the eighth F site, F(8) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Ca(4) atom to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Al(1) and one Pb(1) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Al(2) and one Pb(2) atom. In the eleventh F site, F(11) is bonded in a distorted single-bond geometry to one Al(1) and one Pb(1) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Al(2) and one Pb(2) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), and one Al(1) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one Al(2) atom. In the fifteenth F site, F(15) is bonded in a trigonal planar geometry to one Ca(1), one Ca(3), and one Pb(2) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Al(1), one Pb(1), and one Pb(2) atom. is represented by the CIF file [CIF]
data_Ca2AlPbOF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.549
_cell_length_b   5.557
_cell_length_c   12.075
_cell_angle_alpha   90.108
_cell_angle_beta   102.288
_cell_angle_gamma   94.405
_symmetry_Int_Tables_number   1
_cell_volume   362.673
_cell_formula_units_Z   2
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  0.443  0.244  0.386  1.0
  Ca  Ca1  1  0.550  0.772  0.620  1.0
  Ca  Ca2  1  0.953  0.747  0.389  1.0
  Ca  Ca3  1  0.039  0.259  0.618  1.0
  Al  Al4  1  0.211  0.694  0.813  1.0
  Al  Al5  1  0.788  0.298  0.174  1.0
  Pb  Pb6  1  0.802  0.150  0.906  1.0
  Pb  Pb7  1  0.261  0.796  0.109  1.0
  O  O8  1  0.740  0.130  0.738  1.0
  O  O9  1  0.925  0.106  0.073  1.0
  F  F10  1  0.749  0.993  0.502  1.0
  F  F11  1  0.250  0.021  0.507  1.0
  F  F12  1  0.365  0.502  0.734  1.0
  F  F13  1  0.642  0.495  0.266  1.0
  F  F14  1  0.917  0.612  0.717  1.0
  F  F15  1  0.086  0.387  0.271  1.0
  F  F16  1  0.249  0.516  0.500  1.0
  F  F17  1  0.746  0.492  0.500  1.0
  F  F18  1  0.509  0.802  0.905  1.0
  F  F19  1  0.480  0.212  0.090  1.0
  F  F20  1  0.149  0.441  0.904  1.0
  F  F21  1  0.841  0.562  0.090  1.0
  F  F22  1  0.248  0.943  0.720  1.0
  F  F23  1  0.741  0.050  0.271  1.0
  F  F24  1  0.243  0.899  0.292  1.0
  F  F25  1  0.072  0.876  0.905  1.0
[/CIF]
.
The crystal structure described by Ca2AlPbOF8 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to one F(1), one F(14), one F(15), one F(2), one F(4), one F(6), one F(7), and one F(8) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one F(1), one F(13), one F(2), one F(3), one F(5), one F(7), and one F(8) atom. In the third Ca site, Ca(3) is bonded in a distorted body-centered cubic geometry to one F(1), one F(14), one F(15), one F(2), one F(4), one F(6), one F(7), and one F(8) atom. In the fourth Ca site, Ca(4) is bonded in a distorted body-centered cubic geometry to one O(1), one F(1), one F(13), one F(2), one F(3), one F(5), one F(7), and one F(8) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one F(11), one F(13), one F(16), one F(3), one F(5), and one F(9) atom to form AlF6 octahedra that share corners with three equivalent Pb(1)O2F3 square pyramids. In the second Al site, Al(2) is bonded to one O(2), one F(10), one F(12), one F(14), one F(4), and one F(6) atom to form AlOF5 octahedra that share  a cornercorner with one Pb(1)O2F3 square pyramid. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one O(1), one O(2), one F(11), one F(16), and one F(9) atom to form PbO2F3 square pyramids that share  a cornercorner with one Al(2)OF5 octahedra and corners with three equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-63°. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(2), one F(10), one F(12), one F(15), and one F(16) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Al(2), one Pb(1), and one Pb(2) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Ca(4) atom to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F site, F(2) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Ca(4) atom to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Ca(2), one Ca(4), and one Al(1) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ca(3), and one Al(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), and one Al(1) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one Al(2) atom. In the seventh F site, F(7) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Ca(4) atom to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the eighth F site, F(8) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Ca(4) atom to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to one Al(1) and one Pb(1) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Al(2) and one Pb(2) atom. In the eleventh F site, F(11) is bonded in a distorted single-bond geometry to one Al(1) and one Pb(1) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Al(2) and one Pb(2) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), and one Al(1) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one Al(2) atom. In the fifteenth F site, F(15) is bonded in a trigonal planar geometry to one Ca(1), one Ca(3), and one Pb(2) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Al(1), one Pb(1), and one Pb(2) atom. is represented by the CIF file [CIF]
data_Ca2AlPbOF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.549
_cell_length_b   5.557
_cell_length_c   12.075
_cell_angle_alpha   90.108
_cell_angle_beta   102.288
_cell_angle_gamma   94.405
_symmetry_Int_Tables_number   1
_cell_volume   362.673
_cell_formula_units_Z   2
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  0.443  0.244  0.386  1.0
  Ca  Ca1  1  0.550  0.772  0.620  1.0
  Ca  Ca2  1  0.953  0.747  0.389  1.0
  Ca  Ca3  1  0.039  0.259  0.618  1.0
  Al  Al4  1  0.211  0.694  0.813  1.0
  Al  Al5  1  0.788  0.298  0.174  1.0
  Pb  Pb6  1  0.802  0.150  0.906  1.0
  Pb  Pb7  1  0.261  0.796  0.109  1.0
  O  O8  1  0.740  0.130  0.738  1.0
  O  O9  1  0.925  0.106  0.073  1.0
  F  F10  1  0.749  0.993  0.502  1.0
  F  F11  1  0.250  0.021  0.507  1.0
  F  F12  1  0.365  0.502  0.734  1.0
  F  F13  1  0.642  0.495  0.266  1.0
  F  F14  1  0.917  0.612  0.717  1.0
  F  F15  1  0.086  0.387  0.271  1.0
  F  F16  1  0.249  0.516  0.500  1.0
  F  F17  1  0.746  0.492  0.500  1.0
  F  F18  1  0.509  0.802  0.905  1.0
  F  F19  1  0.480  0.212  0.090  1.0
  F  F20  1  0.149  0.441  0.904  1.0
  F  F21  1  0.841  0.562  0.090  1.0
  F  F22  1  0.248  0.943  0.720  1.0
  F  F23  1  0.741  0.050  0.271  1.0
  F  F24  1  0.243  0.899  0.292  1.0
  F  F25  1  0.072  0.876  0.905  1.0
[/CIF]
.