data_Sc2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.24
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   91.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NiIr
_chemical_formula_sum   'Sc2 Ni1 Ir1'
_cell_volume   65.19
_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  Sc2  1  0.51  0.62  0.58  1.0
  Sc  Sc3  1  0.42  0.62  0.83  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.89  0.0  0.2  1.0

data_Sc2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.24
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   91.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NiIr
_chemical_formula_sum   'Sc2 Ni1 Ir1'
_cell_volume   65.19
_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  Sc0  1  0.42  0.62  0.83  1.0
  Sc  Sc1  1  0.51  0.62  0.58  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.89  0.0  0.2  1.0

Sc Sc Ni Ir
Sc2IrNi crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 2-coordinate geometry to one Sc(2) and one Ir(1) atom. The Sc(1)-Sc(2) bond length is 1.67 Å. The Sc(1)-Ir(1) bond length is 2.98 Å. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to one Sc(1) and four equivalent Ni(1) atoms. There are a spread of Sc(2)-Ni(1) bond distances ranging from 2.13-2.90 Å. Ir(1) is bonded in a single-bond geometry to one Sc(1) and one Ni(1) atom. The Ir(1)-Ni(1) bond length is 1.35 Å. Ni(1) is bonded in a 1-coordinate geometry to four equivalent Sc(2) and one Ir(1) atom.