data_Hf2ScAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   146.8
_cell_angle_beta   129.52
_cell_angle_gamma   61.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScAg
_chemical_formula_sum   'Hf2 Sc1 Ag1'
_cell_volume   84.91
_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
  Hf  Hf1  1  0.0  0.0  0.97  1.0
  Hf  Hf2  1  0.68  0.0  0.48  1.0
  Sc  Sc3  1  0.0  0.0  0.2  1.0
  Ag  Ag0  1  0.0  0.51  0.53  1.0

data_Hf2ScAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.01
_cell_length_c   5.88
_cell_angle_alpha   115.24
_cell_angle_beta   106.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScAg
_chemical_formula_sum   'Hf2 Sc1 Ag1'
_cell_volume   84.91
_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
  Hf  Hf0  1  0.0  0.48  0.8  1.0
  Hf  Hf1  1  0.0  0.97  0.97  1.0
  Sc  Sc2  1  0.0  0.2  0.2  1.0
  Ag  Ag3  1  0.49  0.02  0.02  1.0

Hf Hf Sc Ag
Hf Hf Sc Ag 0 3 o - o 0 3 o o + 0 2 o o + 0 1 - o o 2 3 o o o 
ScHf2Ag crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(2), and one Ag(1) atom. The Sc(1)-Hf(1) bond length is 1.38 Å. The Sc(1)-Hf(2) bond length is 3.18 Å. The Sc(1)-Ag(1) bond length is 1.72 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to one Sc(1), one Hf(2), and two equivalent Ag(1) atoms. The Hf(1)-Hf(2) bond length is 2.21 Å. There is one shorter (1.60 Å) and one longer (1.83 Å) Hf(1)-Ag(1) bond length. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to one Sc(1), one Hf(1), and two equivalent Ag(1) atoms. There is one shorter (2.77 Å) and one longer (3.32 Å) Hf(2)-Ag(1) bond length. Ag(1) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Hf(1), and two equivalent Hf(2) atoms.