data_CaAl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   121.39
_cell_angle_beta   119.81
_cell_angle_gamma   88.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Ag
_chemical_formula_sum   'Ca1 Al2 Ag1'
_cell_volume   80.58
_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
  Ca  Ca3  1  0.0  0.0  0.46  1.0
  Al  Al1  1  0.0  0.0  0.93  1.0
  Al  Al2  1  0.38  0.0  0.7  1.0
  Ag  Ag0  1  0.0  0.44  0.78  1.0

data_CaAl2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.19
_cell_angle_beta   60.7
_cell_angle_gamma   60.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Ag
_chemical_formula_sum   'Ca1 Al2 Ag1'
_cell_volume   80.58
_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
  Ca  Ca0  1  0.0  0.0  0.46  1.0
  Al  Al1  1  0.0  -0.0  0.93  1.0
  Al  Al2  1  0.0  0.62  0.7  1.0
  Ag  Ag3  1  0.44  0.0  0.34  1.0

Ca Al Al Ag
CaAgAl2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted water-like geometry to one Ag(1), one Al(2), and two equivalent Al(1) atoms. The Ca(1)-Ag(1) bond length is 1.88 Å. The Ca(1)-Al(2) bond length is 1.63 Å. There is one shorter (2.29 Å) and one longer (2.57 Å) Ca(1)-Al(1) bond length. Ag(1) is bonded in a distorted single-bond geometry to one Ca(1) and two equivalent Al(1) atoms. There is one shorter (2.43 Å) and one longer (2.59 Å) Ag(1)-Al(1) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ag(1), and two equivalent Al(2) atoms. There is one shorter (2.60 Å) and one longer (2.64 Å) Al(1)-Al(2) bond length. In the second Al site, Al(2) is bonded in a single-bond geometry to one Ca(1) and two equivalent Al(1) atoms.