data_ZrSc2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2V
_chemical_formula_sum   'Zr1 Sc2 V1'
_cell_volume   83.04
_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  Zr3  1  0.03  0.0  0.0  1.0
  Sc  Sc0  1  0.51  0.77  0.54  1.0
  Sc  Sc1  1  0.51  0.23  0.54  1.0
  V  V2  1  0.0  0.0  0.0  1.0

data_ZrSc2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   111.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2V
_chemical_formula_sum   'Zr1 Sc2 V1'
_cell_volume   83.04
_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  0.03  0.0  1.0
  Sc  Sc1  1  0.54  0.51  0.23  1.0
  Sc  Sc2  1  0.54  0.51  0.77  1.0
  V  V3  1  0.0  0.0  0.0  1.0

Zr Sc Sc V
Sc2ZrV crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and two equivalent V(1) atoms. Both Sc(1)-Sc(1) bond lengths are 3.07 Å. There is one shorter (2.51 Å) and one longer (2.88 Å) Sc(1)-Sc(2) bond length. There is one shorter (2.84 Å) and one longer (2.96 Å) Sc(1)-V(1) bond length. In the second Sc site, Sc(2) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Zr(1), and two equivalent V(1) atoms. Both Sc(2)-Sc(2) bond lengths are 3.07 Å. There is one shorter (2.84 Å) and one longer (2.96 Å) Sc(2)-Zr(1) bond length. There is one shorter (3.60 Å) and one longer (3.70 Å) Sc(2)-V(1) bond length. Zr(1) is bonded in a single-bond geometry to two equivalent Sc(2) and one V(1) atom. The Zr(1)-V(1) bond length is 0.14 Å. V(1) is bonded in a single-bond geometry to two equivalent Sc(1), two equivalent Sc(2), and one Zr(1) atom.