data_CaSc2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   148.62
_cell_angle_beta   128.79
_cell_angle_gamma   61.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ni
_chemical_formula_sum   'Ca1 Sc2 Ni1'
_cell_volume   92.47
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.66  0.0  0.25  1.0
  Sc  Sc3  1  0.0  0.65  0.02  1.0
  Ni  Ni1  1  0.0  0.0  0.27  1.0

data_CaSc2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.3
_cell_length_c   6.13
_cell_angle_alpha   115.61
_cell_angle_beta   105.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ni
_chemical_formula_sum   'Ca1 Sc2 Ni1'
_cell_volume   92.47
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.25  0.59  1.0
  Sc  Sc2  1  0.35  0.38  0.38  1.0
  Ni  Ni3  1  0.0  0.27  0.27  1.0

Ca Sc Sc Ni
Ca Sc Sc Ni 0 3 o o o 1 2 + - o 1 2 + o + 1 3 + o o 2 3 o + o 
CaSc2Ni crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaSc2Ni cluster. Ca(1) is bonded in a single-bond geometry to one Ni(1) atom. The Ca(1)-Ni(1) bond length is 1.66 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Ni(1) atom. The Sc(1)-Ni(1) bond length is 2.01 Å. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one Ni(1) atom. The Sc(2)-Ni(1) bond length is 1.17 Å. Ni(1) is bonded in a 2-coordinate geometry to one Ca(1), one Sc(1), and one Sc(2) atom.