The compound described by PbMo6Se8 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), one Se(1), one Se(3), and one Se(4) atom. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Mo(1), one Pb(1), one Se(1), and one Se(2) atom. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one Mo(1), one Se(2), one Se(4), and two equivalent Se(3) atoms. Pb(1) is bonded in a 4-coordinate geometry to two equivalent Mo(2) and two equivalent Se(2) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Pb(1) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Mo(3) atoms. In the fourth Se site, Se(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(3) atom. is represented by the CIF card [CIF]
data_Mo6PbSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.631
_cell_length_b   8.221
_cell_length_c   12.183
_cell_angle_alpha   36.184
_cell_angle_beta   149.488
_cell_angle_gamma   129.599
_symmetry_Int_Tables_number   1
_cell_volume   372.032
_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
  Mo  Mo0  1  0.205  0.815  0.931  1.0
  Mo  Mo1  1  0.346  0.649  0.320  1.0
  Mo  Mo2  1  0.293  0.229  0.880  1.0
  Mo  Mo3  1  0.795  0.185  0.069  1.0
  Mo  Mo4  1  0.654  0.351  0.680  1.0
  Mo  Mo5  1  0.707  0.771  0.120  1.0
  Pb  Pb6  1  0.000  0.000  0.000  1.0
  Se  Se7  1  0.131  0.323  0.366  1.0
  Se  Se8  1  0.463  0.057  0.300  1.0
  Se  Se9  1  0.917  0.281  0.465  1.0
  Se  Se10  1  0.869  0.677  0.634  1.0
  Se  Se11  1  0.537  0.943  0.700  1.0
  Se  Se12  1  0.083  0.719  0.535  1.0
  Se  Se13  1  0.431  0.697  0.033  1.0
  Se  Se14  1  0.569  0.303  0.967  1.0
[/CIF]
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The compound described by PbMo6Se8 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), one Se(1), one Se(3), and one Se(4) atom. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Mo(1), one Pb(1), one Se(1), and one Se(2) atom. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one Mo(1), one Se(2), one Se(4), and two equivalent Se(3) atoms. Pb(1) is bonded in a 4-coordinate geometry to two equivalent Mo(2) and two equivalent Se(2) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Pb(1) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Mo(3) atoms. In the fourth Se site, Se(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(3) atom. is represented by the CIF card [CIF]
data_Mo6PbSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.631
_cell_length_b   8.221
_cell_length_c   12.183
_cell_angle_alpha   36.184
_cell_angle_beta   149.488
_cell_angle_gamma   129.599
_symmetry_Int_Tables_number   1
_cell_volume   372.032
_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
  Mo  Mo0  1  0.205  0.815  0.931  1.0
  Mo  Mo1  1  0.346  0.649  0.320  1.0
  Mo  Mo2  1  0.293  0.229  0.880  1.0
  Mo  Mo3  1  0.795  0.185  0.069  1.0
  Mo  Mo4  1  0.654  0.351  0.680  1.0
  Mo  Mo5  1  0.707  0.771  0.120  1.0
  Pb  Pb6  1  0.000  0.000  0.000  1.0
  Se  Se7  1  0.131  0.323  0.366  1.0
  Se  Se8  1  0.463  0.057  0.300  1.0
  Se  Se9  1  0.917  0.281  0.465  1.0
  Se  Se10  1  0.869  0.677  0.634  1.0
  Se  Se11  1  0.537  0.943  0.700  1.0
  Se  Se12  1  0.083  0.719  0.535  1.0
  Se  Se13  1  0.431  0.697  0.033  1.0
  Se  Se14  1  0.569  0.303  0.967  1.0
[/CIF]
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