The crystal structure described by Mo12AgPbS16 crystallizes in the trigonal R-3 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(4), and three equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(2), one S(3), and three equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. Ag(1) is bonded in a distorted linear geometry to two equivalent S(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to two equivalent S(2) and six equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Ag(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Pb(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Pb(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(1) and three equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_AgMo12PbS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.249
_cell_length_b   9.249
_cell_length_c   9.249
_cell_angle_alpha   60.334
_cell_angle_beta   60.334
_cell_angle_gamma   60.334
_symmetry_Int_Tables_number   1
_cell_volume   563.771
_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
  Ag  Ag0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.183  0.372  0.038  1.0
  Mo  Mo2  1  0.684  0.877  0.536  1.0
  Mo  Mo3  1  0.372  0.038  0.183  1.0
  Mo  Mo4  1  0.877  0.536  0.684  1.0
  Mo  Mo5  1  0.038  0.183  0.372  1.0
  Mo  Mo6  1  0.536  0.684  0.877  1.0
  Mo  Mo7  1  0.316  0.123  0.464  1.0
  Mo  Mo8  1  0.817  0.628  0.962  1.0
  Mo  Mo9  1  0.123  0.464  0.316  1.0
  Mo  Mo10  1  0.628  0.962  0.817  1.0
  Mo  Mo11  1  0.464  0.316  0.123  1.0
  Mo  Mo12  1  0.962  0.817  0.628  1.0
  Pb  Pb13  1  0.500  0.500  0.500  1.0
  S  S14  1  0.115  0.115  0.115  1.0
  S  S15  1  0.621  0.621  0.621  1.0
  S  S16  1  0.379  0.379  0.379  1.0
  S  S17  1  0.885  0.885  0.885  1.0
  S  S18  1  0.241  0.886  0.497  1.0
  S  S19  1  0.739  0.391  0.995  1.0
  S  S20  1  0.886  0.497  0.241  1.0
  S  S21  1  0.391  0.995  0.739  1.0
  S  S22  1  0.497  0.241  0.886  1.0
  S  S23  1  0.995  0.739  0.391  1.0
  S  S24  1  0.261  0.609  0.005  1.0
  S  S25  1  0.759  0.114  0.503  1.0
  S  S26  1  0.609  0.005  0.261  1.0
  S  S27  1  0.114  0.503  0.759  1.0
  S  S28  1  0.005  0.261  0.609  1.0
  S  S29  1  0.503  0.759  0.114  1.0
[/CIF]
.
The crystal structure described by Mo12AgPbS16 crystallizes in the trigonal R-3 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(4), and three equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(2), one S(3), and three equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. Ag(1) is bonded in a distorted linear geometry to two equivalent S(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to two equivalent S(2) and six equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Ag(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Pb(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Pb(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(1) and three equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_AgMo12PbS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.249
_cell_length_b   9.249
_cell_length_c   9.249
_cell_angle_alpha   60.334
_cell_angle_beta   60.334
_cell_angle_gamma   60.334
_symmetry_Int_Tables_number   1
_cell_volume   563.771
_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
  Ag  Ag0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.183  0.372  0.038  1.0
  Mo  Mo2  1  0.684  0.877  0.536  1.0
  Mo  Mo3  1  0.372  0.038  0.183  1.0
  Mo  Mo4  1  0.877  0.536  0.684  1.0
  Mo  Mo5  1  0.038  0.183  0.372  1.0
  Mo  Mo6  1  0.536  0.684  0.877  1.0
  Mo  Mo7  1  0.316  0.123  0.464  1.0
  Mo  Mo8  1  0.817  0.628  0.962  1.0
  Mo  Mo9  1  0.123  0.464  0.316  1.0
  Mo  Mo10  1  0.628  0.962  0.817  1.0
  Mo  Mo11  1  0.464  0.316  0.123  1.0
  Mo  Mo12  1  0.962  0.817  0.628  1.0
  Pb  Pb13  1  0.500  0.500  0.500  1.0
  S  S14  1  0.115  0.115  0.115  1.0
  S  S15  1  0.621  0.621  0.621  1.0
  S  S16  1  0.379  0.379  0.379  1.0
  S  S17  1  0.885  0.885  0.885  1.0
  S  S18  1  0.241  0.886  0.497  1.0
  S  S19  1  0.739  0.391  0.995  1.0
  S  S20  1  0.886  0.497  0.241  1.0
  S  S21  1  0.391  0.995  0.739  1.0
  S  S22  1  0.497  0.241  0.886  1.0
  S  S23  1  0.995  0.739  0.391  1.0
  S  S24  1  0.261  0.609  0.005  1.0
  S  S25  1  0.759  0.114  0.503  1.0
  S  S26  1  0.609  0.005  0.261  1.0
  S  S27  1  0.114  0.503  0.759  1.0
  S  S28  1  0.005  0.261  0.609  1.0
  S  S29  1  0.503  0.759  0.114  1.0
[/CIF]
.