The material described by Ni3(PbSe)2 crystallizes in the trigonal R-3m space group. Ni(1) is bonded in a 2-coordinate geometry to two equivalent Pb(1), two equivalent Pb(2), and two equivalent Se(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Pb site, Pb(2) is bonded to six equivalent Ni(1) and two equivalent Se(1) atoms to form corner-sharing PbNi6Se2 hexagonal bipyramids. Se(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1) and one Pb(2) atom. is represented by the CIF card [CIF]
data_Ni3(PbSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.713
_cell_length_b   5.713
_cell_length_c   5.860
_cell_angle_alpha   60.827
_cell_angle_beta   60.827
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   136.890
_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
  Ni  Ni0  1  0.000  0.000  0.500  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Pb  Pb3  1  0.000  0.000  0.000  1.0
  Pb  Pb4  1  0.500  0.500  0.500  1.0
  Se  Se5  1  0.723  0.723  0.832  1.0
  Se  Se6  1  0.277  0.277  0.168  1.0
[/CIF]
.
The material described by Ni3(PbSe)2 crystallizes in the trigonal R-3m space group. Ni(1) is bonded in a 2-coordinate geometry to two equivalent Pb(1), two equivalent Pb(2), and two equivalent Se(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Pb site, Pb(2) is bonded to six equivalent Ni(1) and two equivalent Se(1) atoms to form corner-sharing PbNi6Se2 hexagonal bipyramids. Se(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1) and one Pb(2) atom. is represented by the CIF card [CIF]
data_Ni3(PbSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.713
_cell_length_b   5.713
_cell_length_c   5.860
_cell_angle_alpha   60.827
_cell_angle_beta   60.827
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   136.890
_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
  Ni  Ni0  1  0.000  0.000  0.500  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Pb  Pb3  1  0.000  0.000  0.000  1.0
  Pb  Pb4  1  0.500  0.500  0.500  1.0
  Se  Se5  1  0.723  0.723  0.832  1.0
  Se  Se6  1  0.277  0.277  0.168  1.0
[/CIF]
.