data_Sc2NbZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   148.56
_cell_angle_beta   131.38
_cell_angle_gamma   59.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbZn
_chemical_formula_sum   'Sc2 Nb1 Zn1'
_cell_volume   79.36
_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  0.06  1.0
  Sc  Sc2  1  0.0  0.42  0.28  1.0
  Nb  Nb0  1  0.6  0.0  0.84  1.0
  Zn  Zn3  1  0.0  0.0  0.07  1.0

data_Sc2NbZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.85
_cell_length_c   5.89
_cell_angle_alpha   114.31
_cell_angle_beta   105.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbZn
_chemical_formula_sum   'Sc2 Nb1 Zn1'
_cell_volume   79.36
_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  0.72  0.15  0.15  1.0
  Sc  Sc1  1  0.94  0.94  0.94  1.0
  Nb  Nb2  1  0.76  0.16  0.76  1.0
  Zn  Zn3  1  0.93  0.93  0.93  1.0

Sc Sc Nb Zn
Sc2NbZn crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Sc(2), one Nb(1), and one Zn(1) atom. The Sc(1)-Sc(2) bond length is 1.57 Å. The Sc(1)-Nb(1) bond length is 1.80 Å. The Sc(1)-Zn(1) bond length is 0.04 Å. In the second Sc site, Sc(2) is bonded in a 1-coordinate geometry to one Sc(1) and two equivalent Nb(1) atoms. There is one shorter (2.35 Å) and one longer (3.54 Å) Sc(2)-Nb(1) bond length. Nb(1) is bonded in a 7-coordinate geometry to one Sc(1), two equivalent Sc(2), two equivalent Nb(1), and two equivalent Zn(1) atoms. Both Nb(1)-Nb(1) bond lengths are 3.19 Å. There is one shorter (1.80 Å) and one longer (3.43 Å) Nb(1)-Zn(1) bond length. Zn(1) is bonded in a single-bond geometry to one Sc(1) and two equivalent Nb(1) atoms.