data_Ca2TlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlV
_chemical_formula_sum   'Ca2 Tl1 V1'
_cell_volume   103.57
_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  0.86  0.86  0.86  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.59  0.59  0.59  1.0
  V  V3  1  0.73  0.73  0.73  1.0

data_Ca2TlV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2TlV
_chemical_formula_sum   'Ca6 Tl3 V3'
_cell_volume   310.71
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.14  1.0
  Tl  Tl2  3  0.0  0.0  0.41  1.0
  V  V3  3  0.0  0.0  0.27  1.0

Ca Ca Tl V
Ca Ca Tl V 0 3 o o o 0 1 + + + 2 3 o o o 
Ca2VTl crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ca(2), one V(1), and three equivalent Tl(1) atoms. The Ca(1)-Ca(2) bond length is 1.76 Å. The Ca(1)-V(1) bond length is 1.76 Å. All Ca(1)-Tl(1) bond lengths are 3.14 Å. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one Ca(1), three equivalent V(1), and three equivalent Tl(1) atoms. All Ca(2)-V(1) bond lengths are 3.14 Å. All Ca(2)-Tl(1) bond lengths are 3.20 Å. V(1) is bonded in a 1-coordinate geometry to one Ca(1), three equivalent Ca(2), and one Tl(1) atom. The V(1)-Tl(1) bond length is 1.76 Å. Tl(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and one V(1) atom.