data_Zr2NbAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbAg
_chemical_formula_sum   'Zr2 Nb1 Ag1'
_cell_volume   81.65
_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  0.86  0.0  0.25  1.0
  Zr  Zr3  1  0.86  0.0  0.98  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.62  1.0

data_Zr2NbAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbAg
_chemical_formula_sum   'Zr2 Nb1 Ag1'
_cell_volume   81.65
_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  0.86  0.0  0.25  1.0
  Zr  Zr1  1  0.86  0.0  0.98  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.0  0.0  0.62  1.0

Zr Zr Nb Ag
Zr Zr Nb Ag 0 0 o + o 0 0 + o o 0 2 + o o 0 1 o o - 0 3 + o o 1 2 + o + 1 3 + o o 2 3 o o - 3 3 o + o 3 3 + o o 
Zr2NbAg crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Ag(1) atom. The Zr(1)-Nb(1) bond length is 2.38 Å. The Zr(1)-Ag(1) bond length is 3.39 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Nb(1) and one Ag(1) atom. The Zr(2)-Nb(1) bond length is 0.45 Å. The Zr(2)-Ag(1) bond length is 3.39 Å. Nb(1) is bonded in a single-bond geometry to one Zr(1) and one Zr(2) atom. Ag(1) is bonded in a 6-coordinate geometry to one Zr(1), one Zr(2), and four equivalent Ag(1) atoms. All Ag(1)-Ag(1) bond lengths are 3.02 Å.