data_HfTa2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.01
_cell_length_b   10.01
_cell_length_c   10.01
_cell_angle_alpha   17.32
_cell_angle_beta   17.32
_cell_angle_gamma   17.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Ag
_chemical_formula_sum   'Hf1 Ta2 Ag1'
_cell_volume   77.58
_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  0.78  1.0
  Ta  Ta2  1  0.0  0.0  0.42  1.0
  Ta  Ta3  1  0.0  0.0  0.15  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_HfTa2Ag
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   3.01
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTa2Ag
_chemical_formula_sum   'Hf2 Ta4 Ag2'
_cell_volume   155.17
_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+1/2, y+1/2, z'
  4  '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
  Hf  Hf0  2  0.0  0.0  0.22  1.0
  Ta  Ta1  2  0.0  0.0  0.58  1.0
  Ta  Ta2  2  0.0  0.0  0.85  1.0
  Ag  Ag3  2  0.0  0.0  0.0  1.0

Hf Ta Ta Ag
Hf Ta Ta Ag 0 3 o o + 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 2 3 o o o 
HfTa2Ag crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to one Ta(1) and one Ag(1) atom. The Hf(1)-Ta(1) bond length is 3.66 Å. The Hf(1)-Ag(1) bond length is 2.16 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one Hf(1), one Ta(2), and six equivalent Ta(1) atoms to form a mixture of distorted edge and corner-sharing TaHfTa7 hexagonal bipyramids. The Ta(1)-Ta(2) bond length is 2.70 Å. All Ta(1)-Ta(1) bond lengths are 3.01 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one Ta(1) and one Ag(1) atom. The Ta(2)-Ag(1) bond length is 1.50 Å. Ag(1) is bonded in a linear geometry to one Hf(1) and one Ta(2) atom.