data_Zr2ScNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.48
_cell_angle_alpha   99.22
_cell_angle_beta   99.22
_cell_angle_gamma   33.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScNb
_chemical_formula_sum   'Zr2 Sc1 Nb1'
_cell_volume   87.5
_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
  Zr  Zr2  1  0.38  0.0  0.02  1.0
  Zr  Zr3  1  0.86  0.0  0.01  1.0
  Sc  Sc1  1  0.62  0.0  0.39  1.0
  Nb  Nb0  1  0.73  0.0  0.69  1.0

data_Zr2ScNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.42
_cell_length_c   5.48
_cell_angle_alpha   99.22
_cell_angle_beta   90.0
_cell_angle_gamma   106.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScNb
_chemical_formula_sum   'Zr2 Sc1 Nb1'
_cell_volume   87.5
_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
  Zr  Zr0  1  0.0  0.14  0.99  1.0
  Zr  Zr1  1  0.0  0.62  0.98  1.0
  Sc  Sc2  1  0.0  0.38  0.61  1.0
  Nb  Nb3  1  0.0  0.27  0.31  1.0

Zr Zr Sc Nb
ScZr2Nb crystallizes in the triclinic P1 space group. Sc(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Nb(1) atom. The Sc(1)-Zr(1) bond length is 2.26 Å. The Sc(1)-Nb(1) bond length is 1.64 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one Sc(1), two equivalent Zr(1), two equivalent Zr(2), and one Nb(1) atom. Both Zr(1)-Zr(1) bond lengths are 3.12 Å. There is one shorter (2.61 Å) and one longer (2.81 Å) Zr(1)-Zr(2) bond length. The Zr(1)-Nb(1) bond length is 2.84 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to two equivalent Zr(1) and one Nb(1) atom. The Zr(2)-Nb(1) bond length is 1.81 Å. Nb(1) is bonded in a distorted linear geometry to one Sc(1), one Zr(1), and one Zr(2) atom.