data_NaCaVBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaVBi
_chemical_formula_sum   'Na1 Ca1 V1 Bi1'
_cell_volume   98.08
_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  Na2  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.83  0.83  0.83  1.0
  V  V3  1  0.49  0.49  0.49  1.0
  Bi  Bi0  1  0.66  0.66  0.66  1.0

data_NaCaVBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaCaVBi
_chemical_formula_sum   'Na3 Ca3 V3 Bi3'
_cell_volume   294.23
_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  0.17  1.0
  V  V2  3  0.0  0.0  0.51  1.0
  Bi  Bi3  3  0.0  0.0  0.34  1.0

Na Ca V Bi
Na Ca V Bi 0 1 - - - 1 3 o o o 2 3 o o o 
NaCaVBi crystallizes in the trigonal R3m space group. Na(1) is bonded to one Ca(1) and three equivalent Bi(1) atoms to form distorted NaCaBi3 trigonal pyramids that share  a cornercorner with one Bi(1)Na3CaV trigonal bipyramid and corners with six equivalent Na(1)CaBi3 trigonal pyramids. The Na(1)-Ca(1) bond length is 2.15 Å. All Na(1)-Bi(1) bond lengths are 2.99 Å. Ca(1) is bonded in a distorted single-bond geometry to one Na(1), three equivalent V(1), and one Bi(1) atom. All Ca(1)-V(1) bond lengths are 2.99 Å. The Ca(1)-Bi(1) bond length is 2.15 Å. V(1) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one Bi(1) atom. The V(1)-Bi(1) bond length is 2.15 Å. Bi(1) is bonded to three equivalent Na(1), one Ca(1), and one V(1) atom to form distorted BiNa3CaV trigonal bipyramids that share corners with six equivalent Bi(1)Na3CaV trigonal bipyramids and  a cornercorner with one Na(1)CaBi3 trigonal pyramid.