The material described by MgTi3Nb2(PbO3)6 crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to six equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Pb(1)O12 cuboctahedra, and faces with six equivalent Pb(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  a faceface with one Pb(3)O12 cuboctahedra, faces with three equivalent Pb(1)O12 cuboctahedra, and faces with four equivalent Pb(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Pb(1)O12 cuboctahedra, and faces with six equivalent Pb(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form NbO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  a faceface with one Pb(2)O12 cuboctahedra, faces with three equivalent Pb(1)O12 cuboctahedra, and faces with four equivalent Pb(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form PbO12 cuboctahedra that share corners with three equivalent Pb(2)O12 cuboctahedra, corners with three equivalent Pb(3)O12 cuboctahedra, corners with six equivalent Pb(1)O12 cuboctahedra, faces with three equivalent Pb(2)O12 cuboctahedra, faces with three equivalent Pb(3)O12 cuboctahedra,  a faceface with one Mg(1)O6 octahedra,  a faceface with one Ti(2)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Nb(1)O6 octahedra. In the second Pb site, Pb(2) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form PbO12 cuboctahedra that share corners with three equivalent Pb(1)O12 cuboctahedra, corners with three equivalent Pb(3)O12 cuboctahedra, corners with six equivalent Pb(2)O12 cuboctahedra, faces with three equivalent Pb(1)O12 cuboctahedra, faces with three equivalent Pb(2)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra, faces with three equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the third Pb site, Pb(3) is bonded to three equivalent O(2) and nine equivalent O(3) atoms to form distorted PbO12 cuboctahedra that share corners with three equivalent Pb(1)O12 cuboctahedra, corners with three equivalent Pb(2)O12 cuboctahedra, corners with six equivalent Pb(3)O12 cuboctahedra, faces with three equivalent Pb(1)O12 cuboctahedra, faces with three equivalent Pb(3)O12 cuboctahedra,  a faceface with one Ti(1)O6 octahedra, faces with three equivalent Mg(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ti(1), one Ti(2), one Pb(1), and three equivalent Pb(2) atoms. In the second O site, O(2) is bonded in a linear geometry to one Ti(1), one Nb(1), one Pb(2), one Pb(3), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Mg(1), one Nb(1), one Pb(1), and three equivalent Pb(3) atoms. is represented by the CIF card [CIF]
data_MgTi3Nb2(PbO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.688
_cell_length_b   5.688
_cell_length_c   13.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   391.314
_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
  Mg  Mg0  1  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.667  0.333  0.837  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.333  0.667  0.163  1.0
  Nb  Nb4  1  0.667  0.333  0.336  1.0
  Nb  Nb5  1  0.333  0.667  0.664  1.0
  Pb  Pb6  1  0.000  0.000  0.753  1.0
  Pb  Pb7  1  0.333  0.667  0.920  1.0
  Pb  Pb8  1  0.667  0.333  0.080  1.0
  Pb  Pb9  1  0.000  0.000  0.247  1.0
  Pb  Pb10  1  0.333  0.667  0.416  1.0
  Pb  Pb11  1  0.667  0.333  0.584  1.0
  O  O12  1  0.834  0.667  0.918  1.0
  O  O13  1  0.333  0.166  0.918  1.0
  O  O14  1  0.834  0.166  0.918  1.0
  O  O15  1  0.166  0.333  0.082  1.0
  O  O16  1  0.667  0.834  0.082  1.0
  O  O17  1  0.166  0.834  0.082  1.0
  O  O18  1  0.497  0.994  0.245  1.0
  O  O19  1  0.006  0.503  0.245  1.0
  O  O20  1  0.497  0.503  0.245  1.0
  O  O21  1  0.831  0.663  0.412  1.0
  O  O22  1  0.337  0.169  0.412  1.0
  O  O23  1  0.831  0.169  0.412  1.0
  O  O24  1  0.169  0.337  0.588  1.0
  O  O25  1  0.663  0.831  0.588  1.0
  O  O26  1  0.169  0.831  0.588  1.0
  O  O27  1  0.503  0.006  0.755  1.0
  O  O28  1  0.994  0.497  0.755  1.0
  O  O29  1  0.503  0.497  0.755  1.0
[/CIF]
.
The material described by MgTi3Nb2(PbO3)6 crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to six equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Pb(1)O12 cuboctahedra, and faces with six equivalent Pb(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  a faceface with one Pb(3)O12 cuboctahedra, faces with three equivalent Pb(1)O12 cuboctahedra, and faces with four equivalent Pb(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Pb(1)O12 cuboctahedra, and faces with six equivalent Pb(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form NbO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  a faceface with one Pb(2)O12 cuboctahedra, faces with three equivalent Pb(1)O12 cuboctahedra, and faces with four equivalent Pb(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form PbO12 cuboctahedra that share corners with three equivalent Pb(2)O12 cuboctahedra, corners with three equivalent Pb(3)O12 cuboctahedra, corners with six equivalent Pb(1)O12 cuboctahedra, faces with three equivalent Pb(2)O12 cuboctahedra, faces with three equivalent Pb(3)O12 cuboctahedra,  a faceface with one Mg(1)O6 octahedra,  a faceface with one Ti(2)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Nb(1)O6 octahedra. In the second Pb site, Pb(2) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form PbO12 cuboctahedra that share corners with three equivalent Pb(1)O12 cuboctahedra, corners with three equivalent Pb(3)O12 cuboctahedra, corners with six equivalent Pb(2)O12 cuboctahedra, faces with three equivalent Pb(1)O12 cuboctahedra, faces with three equivalent Pb(2)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra, faces with three equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the third Pb site, Pb(3) is bonded to three equivalent O(2) and nine equivalent O(3) atoms to form distorted PbO12 cuboctahedra that share corners with three equivalent Pb(1)O12 cuboctahedra, corners with three equivalent Pb(2)O12 cuboctahedra, corners with six equivalent Pb(3)O12 cuboctahedra, faces with three equivalent Pb(1)O12 cuboctahedra, faces with three equivalent Pb(3)O12 cuboctahedra,  a faceface with one Ti(1)O6 octahedra, faces with three equivalent Mg(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ti(1), one Ti(2), one Pb(1), and three equivalent Pb(2) atoms. In the second O site, O(2) is bonded in a linear geometry to one Ti(1), one Nb(1), one Pb(2), one Pb(3), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Mg(1), one Nb(1), one Pb(1), and three equivalent Pb(3) atoms. is represented by the CIF card [CIF]
data_MgTi3Nb2(PbO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.688
_cell_length_b   5.688
_cell_length_c   13.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   391.314
_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
  Mg  Mg0  1  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.667  0.333  0.837  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.333  0.667  0.163  1.0
  Nb  Nb4  1  0.667  0.333  0.336  1.0
  Nb  Nb5  1  0.333  0.667  0.664  1.0
  Pb  Pb6  1  0.000  0.000  0.753  1.0
  Pb  Pb7  1  0.333  0.667  0.920  1.0
  Pb  Pb8  1  0.667  0.333  0.080  1.0
  Pb  Pb9  1  0.000  0.000  0.247  1.0
  Pb  Pb10  1  0.333  0.667  0.416  1.0
  Pb  Pb11  1  0.667  0.333  0.584  1.0
  O  O12  1  0.834  0.667  0.918  1.0
  O  O13  1  0.333  0.166  0.918  1.0
  O  O14  1  0.834  0.166  0.918  1.0
  O  O15  1  0.166  0.333  0.082  1.0
  O  O16  1  0.667  0.834  0.082  1.0
  O  O17  1  0.166  0.834  0.082  1.0
  O  O18  1  0.497  0.994  0.245  1.0
  O  O19  1  0.006  0.503  0.245  1.0
  O  O20  1  0.497  0.503  0.245  1.0
  O  O21  1  0.831  0.663  0.412  1.0
  O  O22  1  0.337  0.169  0.412  1.0
  O  O23  1  0.831  0.169  0.412  1.0
  O  O24  1  0.169  0.337  0.588  1.0
  O  O25  1  0.663  0.831  0.588  1.0
  O  O26  1  0.169  0.831  0.588  1.0
  O  O27  1  0.503  0.006  0.755  1.0
  O  O28  1  0.994  0.497  0.755  1.0
  O  O29  1  0.503  0.497  0.755  1.0
[/CIF]
.