data_ZnSi4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSi4Ni
_chemical_formula_sum   'Zn1 Si4 Ni1'
_cell_volume   87.68
_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
  Zn  Zn5  1  0.29  0.29  0.29  1.0
  Si  Si1  1  0.41  0.41  0.64  1.0
  Si  Si2  1  0.41  0.64  0.41  1.0
  Si  Si3  1  0.64  0.41  0.41  1.0
  Si  Si4  1  0.64  0.64  0.64  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_ZnSi4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnSi4Ni
_chemical_formula_sum   'Zn3 Si12 Ni3'
_cell_volume   263.04
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Zn  Zn0  3  0.0  0.0  0.71  1.0
  Si  Si1  9  0.08  0.16  0.51  1.0
  Si  Si2  3  0.0  0.0  0.36  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Zn Si Si Si Si Ni
NiZnSi4 crystallizes in the trigonal R3m space group. Ni(1) is bonded in a distorted q6 geometry to three equivalent Zn(1), three equivalent Si(1), and three equivalent Si(2) atoms. All Ni(1)-Zn(1) bond lengths are 2.93 Å. All Ni(1)-Si(1) bond lengths are 2.89 Å. All Ni(1)-Si(2) bond lengths are 2.89 Å. Zn(1) is bonded to three equivalent Ni(1), three equivalent Si(2), and six equivalent Si(1) atoms to form a mixture of distorted corner and edge-sharing ZnSi9Ni3 cuboctahedra. All Zn(1)-Si(2) bond lengths are 2.89 Å. There are three shorter (2.51 Å) and three longer (2.75 Å) Zn(1)-Si(1) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to one Ni(1), two equivalent Zn(1), one Si(2), and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 2.04 Å. Both Si(1)-Si(1) bond lengths are 1.18 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Zn(1), and three equivalent Si(1) atoms.