data_Sr2ZrAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrAg
_chemical_formula_sum   'Sr2 Zr1 Ag1'
_cell_volume   133.33
_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
  Sr  Sr1  1  0.0  0.0  0.17  1.0
  Sr  Sr2  1  0.84  0.84  0.95  1.0
  Zr  Zr3  1  0.0  0.0  0.53  1.0
  Ag  Ag0  1  0.84  0.84  0.91  1.0

data_Sr2ZrAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ZrAg
_chemical_formula_sum   'Sr4 Zr2 Ag2'
_cell_volume   266.66
_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
  Sr  Sr0  2  0.0  0.0  0.17  1.0
  Sr  Sr1  2  0.34  0.5  0.95  1.0
  Zr  Zr2  2  0.0  0.0  0.53  1.0
  Ag  Ag3  2  0.34  0.5  0.91  1.0

Sr Sr Zr Ag
Sr Sr Zr Ag 0 3 - - - 0 1 - - - 0 2 o o o 1 3 o o o 1 2 + + o 2 3 - - o 2 2 + o o 2 2 o + o 
Sr2ZrAg crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted bent 150 degrees geometry to one Sr(2) and one Zr(1) atom. The Sr(1)-Sr(2) bond length is 2.39 Å. The Sr(1)-Zr(1) bond length is 3.51 Å. In the second Sr site, Sr(2) is bonded in a single-bond geometry to one Sr(1) and one Ag(1) atom. The Sr(2)-Ag(1) bond length is 0.38 Å. Zr(1) is bonded to one Sr(1), four equivalent Zr(1), and one Ag(1) atom to form a mixture of distorted edge and corner-sharing ZrSrZr4Ag octahedra. The corner-sharing octahedra are not tilted. All Zr(1)-Zr(1) bond lengths are 3.68 Å. The Zr(1)-Ag(1) bond length is 3.78 Å. Ag(1) is bonded in a single-bond geometry to one Sr(2) and one Zr(1) atom.