The material described by PbMoSeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the second Mo site, Mo(2) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one O(11), one O(2), one O(3), one O(5), one O(9), and two equivalent O(12) atoms. In the second Pb site, Pb(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(11), one O(5), and one O(9) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(10), one O(12), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one Se(1) atom. In the second O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one Se(2) atom. In the third O site, O(1) is bonded in a single-bond geometry to one Mo(1) and one Pb(2) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Mo(1), one Pb(1), and one Pb(2) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and one Pb(1) atom. In the sixth O site, O(4) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and one Pb(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Mo(1), one Pb(1), and one Se(1) atom. In the eighth O site, O(6) is bonded in a 3-coordinate geometry to one Mo(1), one Pb(2), and one Se(2) atom. In the ninth O site, O(7) is bonded in a single-bond geometry to one Mo(2) and one Pb(2) atom. In the tenth O site, O(8) is bonded in a distorted single-bond geometry to one Mo(2) and one Pb(2) atom. In the eleventh O site, O(9) is bonded in a distorted trigonal planar geometry to one Mo(2), one Pb(1), and one Se(1) atom. In the twelfth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mo(2), one Pb(2), and one Se(2) atom. is represented by the CIF file [CIF]
data_MoPbSeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.062
_cell_length_b   7.332
_cell_length_c   11.099
_cell_angle_alpha   99.354
_cell_angle_beta   100.096
_cell_angle_gamma   89.791
_symmetry_Int_Tables_number   1
_cell_volume   558.081
_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
  Mo  Mo0  1  0.159  0.953  0.801  1.0
  Mo  Mo1  1  0.841  0.047  0.199  1.0
  Mo  Mo2  1  0.159  0.450  0.797  1.0
  Mo  Mo3  1  0.841  0.550  0.203  1.0
  Pb  Pb4  1  0.751  0.861  0.506  1.0
  Pb  Pb5  1  0.249  0.139  0.494  1.0
  Pb  Pb6  1  0.649  0.711  0.841  1.0
  Pb  Pb7  1  0.351  0.289  0.159  1.0
  Se  Se8  1  0.291  0.641  0.534  1.0
  Se  Se9  1  0.709  0.359  0.466  1.0
  Se  Se10  1  0.609  0.194  0.784  1.0
  Se  Se11  1  0.391  0.806  0.216  1.0
  O  O12  1  0.173  0.048  0.956  1.0
  O  O13  1  0.827  0.952  0.044  1.0
  O  O14  1  0.909  0.889  0.756  1.0
  O  O15  1  0.091  0.111  0.244  1.0
  O  O16  1  0.138  0.185  0.728  1.0
  O  O17  1  0.862  0.815  0.272  1.0
  O  O18  1  0.262  0.711  0.824  1.0
  O  O19  1  0.738  0.289  0.176  1.0
  O  O20  1  0.185  0.842  0.599  1.0
  O  O21  1  0.815  0.158  0.401  1.0
  O  O22  1  0.474  0.023  0.825  1.0
  O  O23  1  0.526  0.977  0.175  1.0
  O  O24  1  0.184  0.431  0.953  1.0
  O  O25  1  0.816  0.569  0.047  1.0
  O  O26  1  0.914  0.502  0.758  1.0
  O  O27  1  0.086  0.498  0.242  1.0
  O  O28  1  0.205  0.466  0.603  1.0
  O  O29  1  0.795  0.534  0.397  1.0
  O  O30  1  0.478  0.393  0.813  1.0
  O  O31  1  0.522  0.607  0.187  1.0
  O  O32  1  0.528  0.673  0.609  1.0
  O  O33  1  0.472  0.327  0.391  1.0
  O  O34  1  0.564  0.140  0.623  1.0
  O  O35  1  0.436  0.860  0.377  1.0
[/CIF]
.
The material described by PbMoSeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the second Mo site, Mo(2) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one O(11), one O(2), one O(3), one O(5), one O(9), and two equivalent O(12) atoms. In the second Pb site, Pb(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(11), one O(5), and one O(9) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(10), one O(12), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one Se(1) atom. In the second O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one Se(2) atom. In the third O site, O(1) is bonded in a single-bond geometry to one Mo(1) and one Pb(2) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Mo(1), one Pb(1), and one Pb(2) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and one Pb(1) atom. In the sixth O site, O(4) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and one Pb(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Mo(1), one Pb(1), and one Se(1) atom. In the eighth O site, O(6) is bonded in a 3-coordinate geometry to one Mo(1), one Pb(2), and one Se(2) atom. In the ninth O site, O(7) is bonded in a single-bond geometry to one Mo(2) and one Pb(2) atom. In the tenth O site, O(8) is bonded in a distorted single-bond geometry to one Mo(2) and one Pb(2) atom. In the eleventh O site, O(9) is bonded in a distorted trigonal planar geometry to one Mo(2), one Pb(1), and one Se(1) atom. In the twelfth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mo(2), one Pb(2), and one Se(2) atom. is represented by the CIF file [CIF]
data_MoPbSeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.062
_cell_length_b   7.332
_cell_length_c   11.099
_cell_angle_alpha   99.354
_cell_angle_beta   100.096
_cell_angle_gamma   89.791
_symmetry_Int_Tables_number   1
_cell_volume   558.081
_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
  Mo  Mo0  1  0.159  0.953  0.801  1.0
  Mo  Mo1  1  0.841  0.047  0.199  1.0
  Mo  Mo2  1  0.159  0.450  0.797  1.0
  Mo  Mo3  1  0.841  0.550  0.203  1.0
  Pb  Pb4  1  0.751  0.861  0.506  1.0
  Pb  Pb5  1  0.249  0.139  0.494  1.0
  Pb  Pb6  1  0.649  0.711  0.841  1.0
  Pb  Pb7  1  0.351  0.289  0.159  1.0
  Se  Se8  1  0.291  0.641  0.534  1.0
  Se  Se9  1  0.709  0.359  0.466  1.0
  Se  Se10  1  0.609  0.194  0.784  1.0
  Se  Se11  1  0.391  0.806  0.216  1.0
  O  O12  1  0.173  0.048  0.956  1.0
  O  O13  1  0.827  0.952  0.044  1.0
  O  O14  1  0.909  0.889  0.756  1.0
  O  O15  1  0.091  0.111  0.244  1.0
  O  O16  1  0.138  0.185  0.728  1.0
  O  O17  1  0.862  0.815  0.272  1.0
  O  O18  1  0.262  0.711  0.824  1.0
  O  O19  1  0.738  0.289  0.176  1.0
  O  O20  1  0.185  0.842  0.599  1.0
  O  O21  1  0.815  0.158  0.401  1.0
  O  O22  1  0.474  0.023  0.825  1.0
  O  O23  1  0.526  0.977  0.175  1.0
  O  O24  1  0.184  0.431  0.953  1.0
  O  O25  1  0.816  0.569  0.047  1.0
  O  O26  1  0.914  0.502  0.758  1.0
  O  O27  1  0.086  0.498  0.242  1.0
  O  O28  1  0.205  0.466  0.603  1.0
  O  O29  1  0.795  0.534  0.397  1.0
  O  O30  1  0.478  0.393  0.813  1.0
  O  O31  1  0.522  0.607  0.187  1.0
  O  O32  1  0.528  0.673  0.609  1.0
  O  O33  1  0.472  0.327  0.391  1.0
  O  O34  1  0.564  0.140  0.623  1.0
  O  O35  1  0.436  0.860  0.377  1.0
[/CIF]
.