data_Ca2TlAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23
_cell_length_b   9.23
_cell_length_c   9.23
_cell_angle_alpha   25.02
_cell_angle_beta   25.02
_cell_angle_gamma   25.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlAg
_chemical_formula_sum   'Ca2 Tl1 Ag1'
_cell_volume   123.89
_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  0.0  0.0  0.95  1.0
  Ca  Ca2  1  0.0  0.0  0.86  1.0
  Tl  Tl3  1  0.0  0.0  0.41  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Ca2TlAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   4.0
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   104.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TlAg
_chemical_formula_sum   'Ca4 Tl2 Ag2'
_cell_volume   247.78
_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  0.14  1.0
  Ca  Ca1  2  0.0  0.0  0.05  1.0
  Tl  Tl2  2  0.0  0.0  0.59  1.0
  Ag  Ag3  2  0.0  0.0  0.0  1.0

Ca Ca Tl Ag
Ca Ca Tl Ag 0 3 o o + 0 1 o o o 0 2 o o + 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
Ca2AgTl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 7440-28-0 atoms and two Ca2Ag clusters. In each Ca2Ag cluster, there are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ca(2) and one Ag(1) atom. The Ca(1)-Ca(2) bond length is 0.84 Å. The Ca(1)-Ag(1) bond length is 0.42 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ca(1) atom. Ag(1) is bonded in a single-bond geometry to one Ca(1) atom.