data_CaNbVSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbVSn
_chemical_formula_sum   'Ca1 Nb1 V1 Sn1'
_cell_volume   79.03
_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  0.0  1.0
  Nb  Nb1  1  0.11  0.11  0.11  1.0
  V  V3  1  0.41  0.41  0.41  1.0
  Sn  Sn2  1  0.7  0.7  0.7  1.0

data_CaNbVSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNbVSn
_chemical_formula_sum   'Ca3 Nb3 V3 Sn3'
_cell_volume   237.1
_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
  Nb  Nb1  3  0.0  0.0  0.89  1.0
  V  V2  3  0.0  0.0  0.59  1.0
  Sn  Sn3  3  0.0  0.0  0.3  1.0

Ca Nb V Sn
Ca Nb V Sn 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 o o - 1 2 o - o 1 2 - o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o - 
CaNbVSn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to one Nb(1), three equivalent V(1), and four equivalent Sn(1) atoms. The Ca(1)-Nb(1) bond length is 1.29 Å. All Ca(1)-V(1) bond lengths are 2.91 Å. There are three shorter (2.81 Å) and one longer (3.50 Å) Ca(1)-Sn(1) bond length. Nb(1) is bonded in a single-bond geometry to one Ca(1), four equivalent V(1), and three equivalent Sn(1) atoms. There are three shorter (2.81 Å) and one longer (3.50 Å) Nb(1)-V(1) bond length. All Nb(1)-Sn(1) bond lengths are 2.91 Å. V(1) is bonded in a 11-coordinate geometry to three equivalent Ca(1), four equivalent Nb(1), and four equivalent Sn(1) atoms. There are three shorter (2.81 Å) and one longer (3.50 Å) V(1)-Sn(1) bond length. Sn(1) is bonded in a 11-coordinate geometry to four equivalent Ca(1), three equivalent Nb(1), and four equivalent V(1) atoms.