The compound described by La5Pb3Se crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to five equivalent Pb(1) and two equivalent Se(1) atoms. In the second La site, La(2) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. Pb(1) is bonded in a 9-coordinate geometry to four equivalent La(2) and five equivalent La(1) atoms. Se(1) is bonded to six equivalent La(1) atoms to form face-sharing SeLa6 octahedra. is represented by the CIF card [CIF]
data_La5Pb3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.710
_cell_length_b   9.710
_cell_length_c   7.236
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   590.801
_cell_formula_units_Z   2
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  0.750  0.750  0.750  1.0
  La  La1  1  0.250  0.000  0.750  1.0
  La  La2  1  0.000  0.250  0.750  1.0
  La  La3  1  0.250  0.250  0.250  1.0
  La  La4  1  0.750  0.000  0.250  1.0
  La  La5  1  0.000  0.750  0.250  1.0
  La  La6  1  0.667  0.333  0.000  1.0
  La  La7  1  0.333  0.667  0.000  1.0
  La  La8  1  0.333  0.667  0.500  1.0
  La  La9  1  0.667  0.333  0.500  1.0
  Pb  Pb10  1  0.394  0.394  0.750  1.0
  Pb  Pb11  1  0.606  0.000  0.750  1.0
  Pb  Pb12  1  0.000  0.606  0.750  1.0
  Pb  Pb13  1  0.606  0.606  0.250  1.0
  Pb  Pb14  1  0.394  0.000  0.250  1.0
  Pb  Pb15  1  0.000  0.394  0.250  1.0
  Se  Se16  1  0.000  0.000  0.000  1.0
  Se  Se17  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by La5Pb3Se crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to five equivalent Pb(1) and two equivalent Se(1) atoms. In the second La site, La(2) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. Pb(1) is bonded in a 9-coordinate geometry to four equivalent La(2) and five equivalent La(1) atoms. Se(1) is bonded to six equivalent La(1) atoms to form face-sharing SeLa6 octahedra. is represented by the CIF card [CIF]
data_La5Pb3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.710
_cell_length_b   9.710
_cell_length_c   7.236
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   590.801
_cell_formula_units_Z   2
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  0.750  0.750  0.750  1.0
  La  La1  1  0.250  0.000  0.750  1.0
  La  La2  1  0.000  0.250  0.750  1.0
  La  La3  1  0.250  0.250  0.250  1.0
  La  La4  1  0.750  0.000  0.250  1.0
  La  La5  1  0.000  0.750  0.250  1.0
  La  La6  1  0.667  0.333  0.000  1.0
  La  La7  1  0.333  0.667  0.000  1.0
  La  La8  1  0.333  0.667  0.500  1.0
  La  La9  1  0.667  0.333  0.500  1.0
  Pb  Pb10  1  0.394  0.394  0.750  1.0
  Pb  Pb11  1  0.606  0.000  0.750  1.0
  Pb  Pb12  1  0.000  0.606  0.750  1.0
  Pb  Pb13  1  0.606  0.606  0.250  1.0
  Pb  Pb14  1  0.394  0.000  0.250  1.0
  Pb  Pb15  1  0.000  0.394  0.250  1.0
  Se  Se16  1  0.000  0.000  0.000  1.0
  Se  Se17  1  0.000  0.000  0.500  1.0
[/CIF]
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