data_Li2ZrAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   5.01
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   93.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrAg
_chemical_formula_sum   'Li2 Zr1 Ag1'
_cell_volume   75.69
_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
  Li  Li1  1  0.78  0.51  0.93  1.0
  Li  Li2  1  0.78  0.51  0.4  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.28  0.0  0.66  1.0

data_Li2ZrAg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.84
_cell_length_b   5.01
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   93.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li2ZrAg
_chemical_formula_sum   'Li2 Zr1 Ag1'
_cell_volume   75.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Li  Li0  1  0.78  0.5  0.4  1.0
  Li  Li1  1  0.78  0.5  0.93  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.28  0.0  0.66  1.0

Li Li Zr Ag
Li Li Zr Ag 0 3 o o o 0 3 o + o 0 1 o o o 0 1 o o + 0 0 + o o 0 2 + o + 0 2 + + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 2 + + o 2 3 o o - 
Li2ZrAg crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to two equivalent Li(2) and two equivalent Zr(1) atoms. There is one shorter (2.49 Å) and one longer (2.85 Å) Li(1)-Li(2) bond length. There is one shorter (2.58 Å) and one longer (2.63 Å) Li(1)-Zr(1) bond length. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Zr(1), and four equivalent Ag(1) atoms. Both Li(2)-Li(2) bond lengths are 2.84 Å. There is one shorter (3.34 Å) and one longer (3.37 Å) Li(2)-Zr(1) bond length. There are a spread of Li(2)-Ag(1) bond distances ranging from 3.16-3.26 Å. Zr(1) is bonded in a distorted single-bond geometry to two equivalent Li(1), two equivalent Li(2), and one Ag(1) atom. The Zr(1)-Ag(1) bond length is 2.00 Å. Ag(1) is bonded in a distorted single-bond geometry to four equivalent Li(2) and one Zr(1) atom.