data_Ca2ZrAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrAg
_chemical_formula_sum   'Ca2 Zr1 Ag1'
_cell_volume   108.78
_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
  Ca  Ca1  1  0.7  0.63  0.69  1.0
  Ca  Ca2  1  0.7  0.37  0.69  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.41  0.0  0.0  1.0

data_Ca2ZrAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   108.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrAg
_chemical_formula_sum   'Ca2 Zr1 Ag1'
_cell_volume   108.78
_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
  Ca  Ca0  1  0.69  0.7  0.37  1.0
  Ca  Ca1  1  0.69  0.7  0.63  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.0  0.41  0.0  1.0

Ca Ca Zr Ag
Ca Ca Zr Ag 0 1 o o o 0 2 + + + 1 3 o o + 2 3 o o o 
Ca2ZrAg crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Zr(1), and one Ag(1) atom. The Ca(1)-Ca(2) bond length is 1.55 Å. There is one shorter (2.52 Å) and one longer (3.25 Å) Ca(1)-Zr(1) bond length. The Ca(1)-Ag(1) bond length is 3.33 Å. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to one Ca(1) and one Ag(1) atom. The Ca(2)-Ag(1) bond length is 2.52 Å. Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1) and one Ag(1) atom. The Zr(1)-Ag(1) bond length is 2.37 Å. Ag(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Ca(2), and one Zr(1) atom.