data_CaTlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlV2
_chemical_formula_sum   'Ca1 Tl1 V2'
_cell_volume   82.31
_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  0.97  1.0
  Tl  Tl1  1  0.3  0.0  0.57  1.0
  V  V2  1  0.0  0.0  0.15  1.0
  V  V3  1  0.3  0.0  0.24  1.0

data_CaTlV2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaTlV2
_chemical_formula_sum   'Ca1 Tl1 V2'
_cell_volume   82.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.97  1.0
  Tl  Tl1  1  0.3  0.0  0.57  1.0
  V  V2  1  0.0  0.0  0.15  1.0
  V  V3  1  0.3  0.0  0.24  1.0

Ca Tl V V
Ca Tl V V 0 2 o o + 1 3 o o o 2 3 o o o 
CaV2Tl crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a single-bond geometry to one V(1) and two equivalent Tl(1) atoms. The Ca(1)-V(1) bond length is 1.39 Å. There is one shorter (3.20 Å) and one longer (3.81 Å) Ca(1)-Tl(1) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Ca(1) and one V(2) atom. The V(1)-V(2) bond length is 1.23 Å. In the second V site, V(2) is bonded in a 1-coordinate geometry to one V(1) and one Tl(1) atom. The V(2)-Tl(1) bond length is 2.44 Å. Tl(1) is bonded in a 7-coordinate geometry to two equivalent Ca(1), one V(2), and four equivalent Tl(1) atoms. All Tl(1)-Tl(1) bond lengths are 3.30 Å.