data_ScCrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCrNi2
_chemical_formula_sum   'Sc1 Cr1 Ni2'
_cell_volume   52.86
_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  Sc3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.65  1.0
  Ni  Ni1  1  0.88  0.0  0.28  1.0
  Ni  Ni2  1  0.88  0.0  0.01  1.0

data_ScCrNi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScCrNi2
_chemical_formula_sum   'Sc1 Cr1 Ni2'
_cell_volume   52.88
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Sc0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.65  1.0
  Ni  Ni2  1  0.88  0.0  0.01  1.0
  Ni  Ni3  1  0.88  0.0  0.28  1.0

Sc Cr Ni Ni
Sc Cr Ni Ni 0 3 - o o 0 1 o o - 0 2 - o o 1 2 - o o 1 1 o + o 1 1 + o o 1 3 - o + 2 3 o o o 
ScCrNi2 crystallizes in the monoclinic Pm space group. Sc(1) is bonded in a single-bond geometry to one Cr(1), one Ni(1), and one Ni(2) atom. The Sc(1)-Cr(1) bond length is 2.58 Å. The Sc(1)-Ni(1) bond length is 2.08 Å. The Sc(1)-Ni(2) bond length is 0.33 Å. Cr(1) is bonded in a 7-coordinate geometry to one Sc(1), four equivalent Cr(1), one Ni(1), and one Ni(2) atom. All Cr(1)-Cr(1) bond lengths are 2.69 Å. The Cr(1)-Ni(1) bond length is 2.67 Å. The Cr(1)-Ni(2) bond length is 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Sc(1), one Cr(1), one Ni(2), and four equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing NiScCrNi5 pentagonal bipyramids. The Ni(1)-Ni(2) bond length is 1.99 Å. All Ni(1)-Ni(1) bond lengths are 2.69 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Sc(1), one Cr(1), and one Ni(1) atom.