The material structure described by Ni8Bi8SI2 crystallizes in the orthorhombic P2_12_12 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Bi(2), one Bi(4), two equivalent Bi(3), and one S(1) atom. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(3), two equivalent Bi(4), and one S(1) atom. In the third Ni site, Ni(3) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(3), two equivalent Bi(2), and one S(1) atom. In the fourth Ni site, Ni(4) is bonded in a distorted single-bond geometry to one Bi(2), one Bi(4), two equivalent Bi(1), and one S(1) atom. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one Ni(2), one Ni(3), and two equivalent Ni(4) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(4), and two equivalent Ni(3) atoms. In the third Bi site, Bi(3) is bonded in a 5-coordinate geometry to one Ni(2), one Ni(3), two equivalent Ni(1), and one I(1) atom. In the fourth Bi site, Bi(4) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(4), two equivalent Ni(2), and one I(1) atom. S(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms. I(1) is bonded in a distorted linear geometry to one Bi(3) and one Bi(4) atom. is represented by the CIF card [CIF]
data_Ni8Bi8SI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.183
_cell_length_b   9.971
_cell_length_c   21.711
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   905.555
_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
  Ni  Ni0  1  0.750  0.312  0.970  1.0
  Ni  Ni1  1  0.750  0.688  0.030  1.0
  Ni  Ni2  1  0.250  0.812  0.530  1.0
  Ni  Ni3  1  0.250  0.188  0.470  1.0
  Ni  Ni4  1  0.250  0.589  0.086  1.0
  Ni  Ni5  1  0.250  0.411  0.914  1.0
  Ni  Ni6  1  0.750  0.089  0.414  1.0
  Ni  Ni7  1  0.750  0.911  0.586  1.0
  Ni  Ni8  1  0.249  0.324  0.042  1.0
  Ni  Ni9  1  0.249  0.676  0.958  1.0
  Ni  Ni10  1  0.751  0.824  0.458  1.0
  Ni  Ni11  1  0.751  0.176  0.542  1.0
  Ni  Ni12  1  0.750  0.439  0.089  1.0
  Ni  Ni13  1  0.750  0.561  0.911  1.0
  Ni  Ni14  1  0.250  0.939  0.411  1.0
  Ni  Ni15  1  0.250  0.061  0.589  1.0
  Bi  Bi16  1  0.250  0.379  0.166  1.0
  Bi  Bi17  1  0.250  0.621  0.834  1.0
  Bi  Bi18  1  0.750  0.879  0.334  1.0
  Bi  Bi19  1  0.750  0.121  0.666  1.0
  Bi  Bi20  1  0.750  0.167  0.079  1.0
  Bi  Bi21  1  0.750  0.833  0.921  1.0
  Bi  Bi22  1  0.250  0.667  0.421  1.0
  Bi  Bi23  1  0.250  0.333  0.579  1.0
  Bi  Bi24  1  0.250  0.144  0.947  1.0
  Bi  Bi25  1  0.250  0.856  0.053  1.0
  Bi  Bi26  1  0.750  0.644  0.553  1.0
  Bi  Bi27  1  0.750  0.356  0.447  1.0
  Bi  Bi28  1  0.750  0.672  0.156  1.0
  Bi  Bi29  1  0.750  0.328  0.844  1.0
  Bi  Bi30  1  0.250  0.172  0.344  1.0
  Bi  Bi31  1  0.250  0.828  0.656  1.0
  S  S32  1  0.495  0.500  0.000  1.0
  S  S33  1  0.505  0.000  0.500  1.0
  I  I34  1  0.250  0.005  0.796  1.0
  I  I35  1  0.250  0.995  0.204  1.0
  I  I36  1  0.750  0.505  0.704  1.0
  I  I37  1  0.750  0.495  0.296  1.0
[/CIF]
.
The material structure described by Ni8Bi8SI2 crystallizes in the orthorhombic P2_12_12 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Bi(2), one Bi(4), two equivalent Bi(3), and one S(1) atom. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(3), two equivalent Bi(4), and one S(1) atom. In the third Ni site, Ni(3) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(3), two equivalent Bi(2), and one S(1) atom. In the fourth Ni site, Ni(4) is bonded in a distorted single-bond geometry to one Bi(2), one Bi(4), two equivalent Bi(1), and one S(1) atom. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one Ni(2), one Ni(3), and two equivalent Ni(4) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(4), and two equivalent Ni(3) atoms. In the third Bi site, Bi(3) is bonded in a 5-coordinate geometry to one Ni(2), one Ni(3), two equivalent Ni(1), and one I(1) atom. In the fourth Bi site, Bi(4) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(4), two equivalent Ni(2), and one I(1) atom. S(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms. I(1) is bonded in a distorted linear geometry to one Bi(3) and one Bi(4) atom. is represented by the CIF card [CIF]
data_Ni8Bi8SI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.183
_cell_length_b   9.971
_cell_length_c   21.711
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   905.555
_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
  Ni  Ni0  1  0.750  0.312  0.970  1.0
  Ni  Ni1  1  0.750  0.688  0.030  1.0
  Ni  Ni2  1  0.250  0.812  0.530  1.0
  Ni  Ni3  1  0.250  0.188  0.470  1.0
  Ni  Ni4  1  0.250  0.589  0.086  1.0
  Ni  Ni5  1  0.250  0.411  0.914  1.0
  Ni  Ni6  1  0.750  0.089  0.414  1.0
  Ni  Ni7  1  0.750  0.911  0.586  1.0
  Ni  Ni8  1  0.249  0.324  0.042  1.0
  Ni  Ni9  1  0.249  0.676  0.958  1.0
  Ni  Ni10  1  0.751  0.824  0.458  1.0
  Ni  Ni11  1  0.751  0.176  0.542  1.0
  Ni  Ni12  1  0.750  0.439  0.089  1.0
  Ni  Ni13  1  0.750  0.561  0.911  1.0
  Ni  Ni14  1  0.250  0.939  0.411  1.0
  Ni  Ni15  1  0.250  0.061  0.589  1.0
  Bi  Bi16  1  0.250  0.379  0.166  1.0
  Bi  Bi17  1  0.250  0.621  0.834  1.0
  Bi  Bi18  1  0.750  0.879  0.334  1.0
  Bi  Bi19  1  0.750  0.121  0.666  1.0
  Bi  Bi20  1  0.750  0.167  0.079  1.0
  Bi  Bi21  1  0.750  0.833  0.921  1.0
  Bi  Bi22  1  0.250  0.667  0.421  1.0
  Bi  Bi23  1  0.250  0.333  0.579  1.0
  Bi  Bi24  1  0.250  0.144  0.947  1.0
  Bi  Bi25  1  0.250  0.856  0.053  1.0
  Bi  Bi26  1  0.750  0.644  0.553  1.0
  Bi  Bi27  1  0.750  0.356  0.447  1.0
  Bi  Bi28  1  0.750  0.672  0.156  1.0
  Bi  Bi29  1  0.750  0.328  0.844  1.0
  Bi  Bi30  1  0.250  0.172  0.344  1.0
  Bi  Bi31  1  0.250  0.828  0.656  1.0
  S  S32  1  0.495  0.500  0.000  1.0
  S  S33  1  0.505  0.000  0.500  1.0
  I  I34  1  0.250  0.005  0.796  1.0
  I  I35  1  0.250  0.995  0.204  1.0
  I  I36  1  0.750  0.505  0.704  1.0
  I  I37  1  0.750  0.495  0.296  1.0
[/CIF]
.