data_ScZn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZn2Ni
_chemical_formula_sum   'Sc1 Zn2 Ni1'
_cell_volume   60.38
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.54  0.54  0.91  1.0
  Zn  Zn3  1  0.54  0.54  0.48  1.0
  Ni  Ni0  1  0.0  0.0  0.19  1.0

data_ScZn2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScZn2Ni
_chemical_formula_sum   'Sc2 Zn4 Ni2'
_cell_volume   120.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.04  0.5  0.48  1.0
  Zn  Zn2  2  0.04  0.5  0.91  1.0
  Ni  Ni3  2  0.0  0.0  0.19  1.0

Sc Zn Zn Ni
ScNiZn2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a distorted single-bond geometry to one Ni(1) and four equivalent Zn(1) atoms. The Sc(1)-Ni(1) bond length is 1.22 Å. There are a spread of Sc(1)-Zn(1) bond distances ranging from 2.10-2.42 Å. Ni(1) is bonded in a single-bond geometry to one Sc(1) and four equivalent Zn(2) atoms. There are a spread of Ni(1)-Zn(2) bond distances ranging from 2.71-2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to four equivalent Sc(1) and one Zn(2) atom. The Zn(1)-Zn(2) bond length is 2.75 Å. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to four equivalent Ni(1) and one Zn(1) atom.