data_TiVAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87
_cell_length_b   9.87
_cell_length_c   9.87
_cell_angle_alpha   16.24
_cell_angle_beta   16.24
_cell_angle_gamma   16.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVAg2
_chemical_formula_sum   'Ti1 V1 Ag2'
_cell_volume   65.65
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.61  1.0
  Ag  Ag0  1  0.0  0.0  0.26  1.0
  Ag  Ag1  1  0.0  0.0  0.97  1.0

data_TiVAg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   2.79
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   99.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiVAg2
_chemical_formula_sum   'Ti2 V2 Ag4'
_cell_volume   131.29
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  V  V1  2  -0.0  0.0  0.39  1.0
  Ag  Ag2  2  -0.0  0.0  0.74  1.0
  Ag  Ag3  2  -0.0  0.0  0.03  1.0

Ti V Ag Ag
Ti V Ag Ag 0 3 o o - 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o - 
TiVAg2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a single-bond geometry to one Ag(1) and one Ag(2) atom. The Ti(1)-Ag(1) bond length is 2.54 Å. The Ti(1)-Ag(2) bond length is 0.33 Å. V(1) is bonded to six equivalent V(1), one Ag(1), and one Ag(2) atom to form a mixture of corner and edge-sharing VV6Ag2 hexagonal bipyramids. All V(1)-V(1) bond lengths are 2.79 Å. The V(1)-Ag(1) bond length is 3.50 Å. The V(1)-Ag(2) bond length is 3.50 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted single-bond geometry to one Ti(1) and one V(1) atom. In the second Ag site, Ag(2) is bonded in a single-bond geometry to one Ti(1) and one V(1) atom.