data_BaNaTiV
_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   BaNaTiV
_chemical_formula_sum   'Ba1 Na1 Ti1 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
  Ba  Ba0  1  0.82  0.82  0.82  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.65  0.65  0.65  1.0
  V  V3  1  0.47  0.47  0.47  1.0

data_BaNaTiV
_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   BaNaTiV
_chemical_formula_sum   'Ba3 Na3 Ti3 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
  Ba  Ba0  3  0.0  0.0  0.18  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Ti  Ti2  3  0.0  0.0  0.35  1.0
  V  V3  3  0.0  0.0  0.53  1.0

Ba Na Ti V
Ba Na Ti V 0 2 o o o 0 1 + + + 2 3 o o o 
NaBaTiV crystallizes in the trigonal R3m space group. Na(1) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Ti(1), and three equivalent V(1) atoms. The Na(1)-Ba(1) bond length is 2.22 Å. All Na(1)-Ti(1) bond lengths are 2.99 Å. All Na(1)-V(1) bond lengths are 3.47 Å. Ba(1) is bonded to one Na(1), one Ti(1), and three equivalent V(1) atoms to form distorted BaNaTiV3 trigonal bipyramids that share corners with six equivalent Ba(1)NaTiV3 trigonal bipyramids and edges with three equivalent Ti(1)BaNa3V trigonal bipyramids. The Ba(1)-Ti(1) bond length is 2.22 Å. All Ba(1)-V(1) bond lengths are 2.99 Å. Ti(1) is bonded to three equivalent Na(1), one Ba(1), and one V(1) atom to form distorted TiBaNa3V trigonal bipyramids that share corners with six equivalent Ti(1)BaNa3V trigonal bipyramids and edges with three equivalent Ba(1)NaTiV3 trigonal bipyramids. The Ti(1)-V(1) bond length is 2.22 Å. V(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Ba(1), and one Ti(1) atom.