The crystal structure described by Ni18Bi3AsS16 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one As(1), two equivalent S(1), and two equivalent S(2) atoms. In the second Ni site, Ni(2) is bonded to two equivalent Bi(1) and four equivalent S(2) atoms to form distorted corner-sharing NiBi2S4 octahedra. The corner-sharing octahedra are not tilted. In the third Ni site, Ni(3) is bonded in a distorted square co-planar geometry to one Bi(2), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent Ni(2) and four equivalent S(1) atoms to form corner-sharing BiNi2S4 octahedra. The corner-sharing octahedra are not tilted. In the second Bi site, Bi(2) is bonded in a body-centered cubic geometry to eight equivalent Ni(3) atoms. As(1) is bonded in a body-centered cubic geometry to eight equivalent Ni(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ni(1), two equivalent Ni(3), and one Bi(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ni(2), two equivalent Ni(1), and two equivalent Ni(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni18Bi3AsS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.057
_cell_length_b   9.057
_cell_length_c   9.057
_cell_angle_alpha   110.920
_cell_angle_beta   110.920
_cell_angle_gamma   106.612
_symmetry_Int_Tables_number   1
_cell_volume   570.915
_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  0.236  0.236  0.714  1.0
  Ni  Ni1  1  0.236  0.522  0.000  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.298  0.955  0.000  1.0
  Ni  Ni4  1  0.045  0.702  0.000  1.0
  Ni  Ni5  1  0.045  0.045  0.343  1.0
  Ni  Ni6  1  0.478  0.764  0.000  1.0
  Ni  Ni7  1  0.955  0.955  0.657  1.0
  Ni  Ni8  1  0.478  0.478  0.714  1.0
  Ni  Ni9  1  0.298  0.298  0.343  1.0
  Ni  Ni10  1  0.955  0.298  0.000  1.0
  Ni  Ni11  1  0.522  0.522  0.286  1.0
  Ni  Ni12  1  0.764  0.764  0.286  1.0
  Ni  Ni13  1  0.522  0.236  0.000  1.0
  Ni  Ni14  1  0.702  0.702  0.657  1.0
  Ni  Ni15  1  0.500  0.000  0.500  1.0
  Ni  Ni16  1  0.764  0.478  0.000  1.0
  Ni  Ni17  1  0.702  0.045  0.000  1.0
  Bi  Bi18  1  0.750  0.250  0.500  1.0
  Bi  Bi19  1  0.250  0.750  0.500  1.0
  Bi  Bi20  1  0.000  0.000  0.000  1.0
  As  As21  1  0.500  0.500  0.000  1.0
  S  S22  1  0.759  0.532  0.773  1.0
  S  S23  1  0.468  0.241  0.227  1.0
  S  S24  1  0.164  0.348  0.511  1.0
  S  S25  1  0.836  0.652  0.489  1.0
  S  S26  1  0.348  0.836  0.184  1.0
  S  S27  1  0.836  0.348  0.184  1.0
  S  S28  1  0.652  0.836  0.489  1.0
  S  S29  1  0.164  0.652  0.816  1.0
  S  S30  1  0.241  0.013  0.773  1.0
  S  S31  1  0.348  0.164  0.511  1.0
  S  S32  1  0.013  0.241  0.773  1.0
  S  S33  1  0.241  0.468  0.227  1.0
  S  S34  1  0.652  0.164  0.816  1.0
  S  S35  1  0.987  0.759  0.227  1.0
  S  S36  1  0.759  0.987  0.227  1.0
  S  S37  1  0.532  0.759  0.773  1.0
[/CIF]
.
The crystal structure described by Ni18Bi3AsS16 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one As(1), two equivalent S(1), and two equivalent S(2) atoms. In the second Ni site, Ni(2) is bonded to two equivalent Bi(1) and four equivalent S(2) atoms to form distorted corner-sharing NiBi2S4 octahedra. The corner-sharing octahedra are not tilted. In the third Ni site, Ni(3) is bonded in a distorted square co-planar geometry to one Bi(2), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent Ni(2) and four equivalent S(1) atoms to form corner-sharing BiNi2S4 octahedra. The corner-sharing octahedra are not tilted. In the second Bi site, Bi(2) is bonded in a body-centered cubic geometry to eight equivalent Ni(3) atoms. As(1) is bonded in a body-centered cubic geometry to eight equivalent Ni(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ni(1), two equivalent Ni(3), and one Bi(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ni(2), two equivalent Ni(1), and two equivalent Ni(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni18Bi3AsS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.057
_cell_length_b   9.057
_cell_length_c   9.057
_cell_angle_alpha   110.920
_cell_angle_beta   110.920
_cell_angle_gamma   106.612
_symmetry_Int_Tables_number   1
_cell_volume   570.915
_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  0.236  0.236  0.714  1.0
  Ni  Ni1  1  0.236  0.522  0.000  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.298  0.955  0.000  1.0
  Ni  Ni4  1  0.045  0.702  0.000  1.0
  Ni  Ni5  1  0.045  0.045  0.343  1.0
  Ni  Ni6  1  0.478  0.764  0.000  1.0
  Ni  Ni7  1  0.955  0.955  0.657  1.0
  Ni  Ni8  1  0.478  0.478  0.714  1.0
  Ni  Ni9  1  0.298  0.298  0.343  1.0
  Ni  Ni10  1  0.955  0.298  0.000  1.0
  Ni  Ni11  1  0.522  0.522  0.286  1.0
  Ni  Ni12  1  0.764  0.764  0.286  1.0
  Ni  Ni13  1  0.522  0.236  0.000  1.0
  Ni  Ni14  1  0.702  0.702  0.657  1.0
  Ni  Ni15  1  0.500  0.000  0.500  1.0
  Ni  Ni16  1  0.764  0.478  0.000  1.0
  Ni  Ni17  1  0.702  0.045  0.000  1.0
  Bi  Bi18  1  0.750  0.250  0.500  1.0
  Bi  Bi19  1  0.250  0.750  0.500  1.0
  Bi  Bi20  1  0.000  0.000  0.000  1.0
  As  As21  1  0.500  0.500  0.000  1.0
  S  S22  1  0.759  0.532  0.773  1.0
  S  S23  1  0.468  0.241  0.227  1.0
  S  S24  1  0.164  0.348  0.511  1.0
  S  S25  1  0.836  0.652  0.489  1.0
  S  S26  1  0.348  0.836  0.184  1.0
  S  S27  1  0.836  0.348  0.184  1.0
  S  S28  1  0.652  0.836  0.489  1.0
  S  S29  1  0.164  0.652  0.816  1.0
  S  S30  1  0.241  0.013  0.773  1.0
  S  S31  1  0.348  0.164  0.511  1.0
  S  S32  1  0.013  0.241  0.773  1.0
  S  S33  1  0.241  0.468  0.227  1.0
  S  S34  1  0.652  0.164  0.816  1.0
  S  S35  1  0.987  0.759  0.227  1.0
  S  S36  1  0.759  0.987  0.227  1.0
  S  S37  1  0.532  0.759  0.773  1.0
[/CIF]
.