data_NaCaTlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaTlV
_chemical_formula_sum   'Na1 Ca1 Tl1 V1'
_cell_volume   97.2
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.82  0.82  0.82  1.0
  Tl  Tl2  1  0.47  0.47  0.47  1.0
  V  V3  1  0.65  0.65  0.65  1.0

data_NaCaTlV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaCaTlV
_chemical_formula_sum   'Na3 Ca3 Tl3 V3'
_cell_volume   291.59
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.18  1.0
  Tl  Tl2  3  0.0  0.0  0.53  1.0
  V  V3  3  0.0  0.0  0.35  1.0

Na Ca Tl V
Na Ca Tl V 0 1 - - - 1 3 o o o 2 3 o o o 
NaCaVTl crystallizes in the trigonal R3m space group. Na(1) is bonded in a 7-coordinate geometry to one Ca(1), three equivalent V(1), and three equivalent Tl(1) atoms. The Na(1)-Ca(1) bond length is 2.22 Å. All Na(1)-V(1) bond lengths are 2.99 Å. All Na(1)-Tl(1) bond lengths are 3.47 Å. Ca(1) is bonded to one Na(1), one V(1), and three equivalent Tl(1) atoms to form distorted CaNaTl3V trigonal bipyramids that share corners with six equivalent Ca(1)NaTl3V trigonal bipyramids and edges with three equivalent V(1)Na3CaTl trigonal bipyramids. The Ca(1)-V(1) bond length is 2.22 Å. All Ca(1)-Tl(1) bond lengths are 2.99 Å. V(1) is bonded to three equivalent Na(1), one Ca(1), and one Tl(1) atom to form distorted VNa3CaTl trigonal bipyramids that share corners with six equivalent V(1)Na3CaTl trigonal bipyramids and edges with three equivalent Ca(1)NaTl3V trigonal bipyramids. The V(1)-Tl(1) bond length is 2.22 Å. Tl(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Ca(1), and one V(1) atom.