data_CaTiAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71
_cell_length_b   9.71
_cell_length_c   9.71
_cell_angle_alpha   19.05
_cell_angle_beta   19.05
_cell_angle_gamma   19.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiAg2
_chemical_formula_sum   'Ca1 Ti1 Ag2'
_cell_volume   85.29
_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  Ca2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.3  1.0
  Ag  Ag0  1  0.0  0.0  0.65  1.0
  Ag  Ag1  1  0.0  0.0  0.95  1.0

data_CaTiAg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   3.21
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   101.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTiAg2
_chemical_formula_sum   'Ca2 Ti2 Ag4'
_cell_volume   170.57
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.7  1.0
  Ag  Ag2  2  0.0  0.0  0.05  1.0
  Ag  Ag3  2  0.0  0.0  0.35  1.0

Ca Ti Ag Ag
CaTiAg2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a single-bond geometry to one Ti(1) and one Ag(2) atom. The Ca(1)-Ti(1) bond length is 2.92 Å. The Ca(1)-Ag(2) bond length is 0.48 Å. Ti(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Ag(1) atom. The Ti(1)-Ag(1) bond length is 3.40 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Ti(1), one Ag(2), and six equivalent Ag(1) atoms to form a mixture of distorted edge and corner-sharing AgTiAg7 hexagonal bipyramids. The Ag(1)-Ag(2) bond length is 2.91 Å. All Ag(1)-Ag(1) bond lengths are 3.21 Å. In the second Ag site, Ag(2) is bonded in a single-bond geometry to one Ca(1) and one Ag(1) atom.