data_BaV2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2As
_chemical_formula_sum   'Ba1 V2 As1'
_cell_volume   71.29
_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  Ba1  1  0.29  0.29  0.29  1.0
  V  V2  1  0.65  0.65  0.65  1.0
  V  V3  1  0.94  0.94  0.94  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaV2As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaV2As
_chemical_formula_sum   'Ba3 V6 As3'
_cell_volume   213.87
_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  0.71  1.0
  V  V1  3  0.0  0.0  0.06  1.0
  V  V2  3  0.0  0.0  0.35  1.0
  As  As3  3  0.0  0.0  0.0  1.0

Ba V V As
Ba V V As 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o + + 1 3 + o + 1 3 + + o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + + 
BaV2As crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent V(1), three equivalent V(2), and four equivalent As(1) atoms. All Ba(1)-V(1) bond lengths are 2.70 Å. All Ba(1)-V(2) bond lengths are 2.70 Å. There are three shorter (2.73 Å) and one longer (3.32 Å) Ba(1)-As(1) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent As(1) atoms. All V(1)-As(1) bond lengths are 2.70 Å. In the second V site, V(2) is bonded in a single-bond geometry to three equivalent Ba(1) and one As(1) atom. The V(2)-As(1) bond length is 0.72 Å. As(1) is bonded in a single-bond geometry to four equivalent Ba(1), one V(2), and three equivalent V(1) atoms.