data_ZrSc2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2As
_chemical_formula_sum   'Zr1 Sc2 As1'
_cell_volume   83.37
_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  0.07  0.0  0.0  1.0
  Sc  Sc1  1  0.53  0.18  0.56  1.0
  Sc  Sc2  1  0.53  0.82  0.56  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrSc2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   109.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2As
_chemical_formula_sum   'Zr1 Sc2 As1'
_cell_volume   83.37
_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  0.07  0.0  1.0
  Sc  Sc1  1  0.56  0.53  0.18  1.0
  Sc  Sc2  1  0.56  0.53  0.82  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Zr Sc Sc As
Sc2ZrAs crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Zr(1), and two equivalent As(1) atoms. Both Sc(1)-Sc(1) bond lengths are 3.12 Å. There is one shorter (1.93 Å) and one longer (3.40 Å) Sc(1)-Sc(2) bond length. There is one shorter (2.72 Å) and one longer (2.92 Å) Sc(1)-Zr(1) bond length. There is one shorter (3.26 Å) and one longer (3.43 Å) Sc(1)-As(1) bond length. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and two equivalent As(1) atoms. There is one shorter (2.72 Å) and one longer (2.92 Å) Sc(2)-As(1) bond length. Zr(1) is bonded in a single-bond geometry to two equivalent Sc(1) and one As(1) atom. The Zr(1)-As(1) bond length is 0.36 Å. As(1) is bonded in a single-bond geometry to two equivalent Sc(1), two equivalent Sc(2), and one Zr(1) atom.