The crystal structure described by LaMo12PbSe16 crystallizes in the trigonal R-3 space group. La(1) is bonded in a body-centered cubic geometry to two equivalent Se(3) and six equivalent Se(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(2), one Se(3), and three equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(4), and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. Pb(1) is bonded in a body-centered cubic geometry to two equivalent Se(4) and six equivalent Se(1) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Pb(1) atom. In the second Se site, Se(2) is bonded to one La(1), one Mo(1), and three equivalent Mo(2) atoms to form a mixture of distorted corner and edge-sharing SeLaMo4 trigonal bipyramids. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Mo(1) atoms. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Pb(1) atom. is represented by the CIF card [CIF]
data_LaMo12PbSe16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.800
_cell_length_b   9.800
_cell_length_c   9.800
_cell_angle_alpha   58.862
_cell_angle_beta   58.862
_cell_angle_gamma   58.862
_symmetry_Int_Tables_number   1
_cell_volume   648.327
_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
  La  La0  1  0.500  0.500  0.500  1.0
  Mo  Mo1  1  0.872  0.550  0.689  1.0
  Mo  Mo2  1  0.372  0.050  0.189  1.0
  Mo  Mo3  1  0.550  0.689  0.872  1.0
  Mo  Mo4  1  0.050  0.189  0.372  1.0
  Mo  Mo5  1  0.689  0.872  0.550  1.0
  Mo  Mo6  1  0.189  0.372  0.050  1.0
  Mo  Mo7  1  0.628  0.950  0.811  1.0
  Mo  Mo8  1  0.128  0.450  0.311  1.0
  Mo  Mo9  1  0.950  0.811  0.628  1.0
  Mo  Mo10  1  0.450  0.311  0.128  1.0
  Mo  Mo11  1  0.811  0.628  0.950  1.0
  Mo  Mo12  1  0.311  0.128  0.450  1.0
  Pb  Pb13  1  0.000  0.000  0.000  1.0
  Se  Se14  1  0.377  0.003  0.744  1.0
  Se  Se15  1  0.876  0.504  0.246  1.0
  Se  Se16  1  0.003  0.744  0.377  1.0
  Se  Se17  1  0.504  0.246  0.876  1.0
  Se  Se18  1  0.744  0.377  0.003  1.0
  Se  Se19  1  0.246  0.876  0.504  1.0
  Se  Se20  1  0.124  0.496  0.754  1.0
  Se  Se21  1  0.623  0.997  0.256  1.0
  Se  Se22  1  0.496  0.754  0.124  1.0
  Se  Se23  1  0.997  0.256  0.623  1.0
  Se  Se24  1  0.754  0.124  0.496  1.0
  Se  Se25  1  0.256  0.623  0.997  1.0
  Se  Se26  1  0.621  0.621  0.621  1.0
  Se  Se27  1  0.122  0.122  0.122  1.0
  Se  Se28  1  0.878  0.878  0.878  1.0
  Se  Se29  1  0.379  0.379  0.379  1.0
[/CIF]
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The crystal structure described by LaMo12PbSe16 crystallizes in the trigonal R-3 space group. La(1) is bonded in a body-centered cubic geometry to two equivalent Se(3) and six equivalent Se(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(2), one Se(3), and three equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(4), and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. Pb(1) is bonded in a body-centered cubic geometry to two equivalent Se(4) and six equivalent Se(1) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Pb(1) atom. In the second Se site, Se(2) is bonded to one La(1), one Mo(1), and three equivalent Mo(2) atoms to form a mixture of distorted corner and edge-sharing SeLaMo4 trigonal bipyramids. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Mo(1) atoms. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Pb(1) atom. is represented by the CIF card [CIF]
data_LaMo12PbSe16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.800
_cell_length_b   9.800
_cell_length_c   9.800
_cell_angle_alpha   58.862
_cell_angle_beta   58.862
_cell_angle_gamma   58.862
_symmetry_Int_Tables_number   1
_cell_volume   648.327
_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
  La  La0  1  0.500  0.500  0.500  1.0
  Mo  Mo1  1  0.872  0.550  0.689  1.0
  Mo  Mo2  1  0.372  0.050  0.189  1.0
  Mo  Mo3  1  0.550  0.689  0.872  1.0
  Mo  Mo4  1  0.050  0.189  0.372  1.0
  Mo  Mo5  1  0.689  0.872  0.550  1.0
  Mo  Mo6  1  0.189  0.372  0.050  1.0
  Mo  Mo7  1  0.628  0.950  0.811  1.0
  Mo  Mo8  1  0.128  0.450  0.311  1.0
  Mo  Mo9  1  0.950  0.811  0.628  1.0
  Mo  Mo10  1  0.450  0.311  0.128  1.0
  Mo  Mo11  1  0.811  0.628  0.950  1.0
  Mo  Mo12  1  0.311  0.128  0.450  1.0
  Pb  Pb13  1  0.000  0.000  0.000  1.0
  Se  Se14  1  0.377  0.003  0.744  1.0
  Se  Se15  1  0.876  0.504  0.246  1.0
  Se  Se16  1  0.003  0.744  0.377  1.0
  Se  Se17  1  0.504  0.246  0.876  1.0
  Se  Se18  1  0.744  0.377  0.003  1.0
  Se  Se19  1  0.246  0.876  0.504  1.0
  Se  Se20  1  0.124  0.496  0.754  1.0
  Se  Se21  1  0.623  0.997  0.256  1.0
  Se  Se22  1  0.496  0.754  0.124  1.0
  Se  Se23  1  0.997  0.256  0.623  1.0
  Se  Se24  1  0.754  0.124  0.496  1.0
  Se  Se25  1  0.256  0.623  0.997  1.0
  Se  Se26  1  0.621  0.621  0.621  1.0
  Se  Se27  1  0.122  0.122  0.122  1.0
  Se  Se28  1  0.878  0.878  0.878  1.0
  Se  Se29  1  0.379  0.379  0.379  1.0
[/CIF]
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