The structure described by Ni3Pb2SeS crystallizes in the trigonal R3m space group. Ni(1) is bonded in a distorted linear geometry to two equivalent Pb(1), two equivalent Pb(2), one Se(1), and one S(1) atom. 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), one Se(1), and one S(1) atom to form distorted corner-sharing PbNi6SeS hexagonal bipyramids. Se(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1) and one Pb(2) atom. S(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_Ni3Pb2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.747
_cell_length_b   5.747
_cell_length_c   5.747
_cell_angle_alpha   59.348
_cell_angle_beta   59.348
_cell_angle_gamma   59.348
_symmetry_Int_Tables_number   1
_cell_volume   132.223
_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  0.994  0.994  0.505  1.0
  Ni  Ni1  1  0.505  0.994  0.994  1.0
  Ni  Ni2  1  0.994  0.505  0.994  1.0
  Pb  Pb3  1  0.000  0.000  0.000  1.0
  Pb  Pb4  1  0.501  0.501  0.501  1.0
  Se  Se5  1  0.277  0.277  0.277  1.0
  S  S6  1  0.729  0.729  0.729  1.0
[/CIF]
.
The structure described by Ni3Pb2SeS crystallizes in the trigonal R3m space group. Ni(1) is bonded in a distorted linear geometry to two equivalent Pb(1), two equivalent Pb(2), one Se(1), and one S(1) atom. 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), one Se(1), and one S(1) atom to form distorted corner-sharing PbNi6SeS hexagonal bipyramids. Se(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1) and one Pb(2) atom. S(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_Ni3Pb2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.747
_cell_length_b   5.747
_cell_length_c   5.747
_cell_angle_alpha   59.348
_cell_angle_beta   59.348
_cell_angle_gamma   59.348
_symmetry_Int_Tables_number   1
_cell_volume   132.223
_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  0.994  0.994  0.505  1.0
  Ni  Ni1  1  0.505  0.994  0.994  1.0
  Ni  Ni2  1  0.994  0.505  0.994  1.0
  Pb  Pb3  1  0.000  0.000  0.000  1.0
  Pb  Pb4  1  0.501  0.501  0.501  1.0
  Se  Se5  1  0.277  0.277  0.277  1.0
  S  S6  1  0.729  0.729  0.729  1.0
[/CIF]
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