data_Zr2ScAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.49
_cell_length_b   10.49
_cell_length_c   10.49
_cell_angle_alpha   17.16
_cell_angle_beta   17.16
_cell_angle_gamma   17.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScAg
_chemical_formula_sum   'Zr2 Sc1 Ag1'
_cell_volume   87.66
_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  0.0  0.0  0.65  1.0
  Zr  Zr3  1  0.0  0.0  0.35  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.5  1.0

data_Zr2ScAg
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.42
_cell_length_b   3.13
_cell_length_c   10.49
_cell_angle_alpha   90.0
_cell_angle_beta   99.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Zr2ScAg
_chemical_formula_sum   'Zr4 Sc2 Ag2'
_cell_volume   175.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.0  0.0  0.35  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Ag  Ag2  2  0.0  0.0  0.5  1.0

Zr Zr Sc Ag
ScZr2Ag crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to six Sc(1,1); one Zr(1); and one Zr(2) atom to form a mixture of edge and corner-sharing ScZr2Sc6 hexagonal bipyramids. All Sc(1)-Sc(1,1) bond lengths are 3.13 Å. The Sc(1)-Zr(1) bond length is 3.68 Å. The Sc(1)-Zr(2) bond length is 3.66 Å. In the second Sc site, Sc(1) is bonded to six Sc(1,1); one Zr(1); and one Zr(2) atom to form a mixture of edge and corner-sharing ScZr2Sc6 hexagonal bipyramids. Both Sc(1)-Sc(1) bond lengths are 3.13 Å. The Sc(1)-Zr(1) bond length is 3.68 Å. The Sc(1)-Zr(2) bond length is 3.66 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Sc(1) and one Ag(1) atom. The Zr(1)-Ag(1) bond length is 1.57 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Sc(1) and one Ag(1) atom. The Zr(2)-Ag(1) bond length is 1.57 Å. Ag(1) is bonded in a linear geometry to one Zr(1) and one Zr(2) atom.