data_BaV2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2Ag
_chemical_formula_sum   'Ba1 V2 Ag1'
_cell_volume   91.04
_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  0.57  0.57  0.57  1.0
  V  V2  1  0.79  0.79  0.79  1.0
  V  V3  1  0.36  0.36  0.36  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_BaV2Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaV2Ag
_chemical_formula_sum   'Ba3 V6 Ag3'
_cell_volume   273.12
_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  0.43  1.0
  V  V1  3  0.0  0.0  0.21  1.0
  V  V2  3  0.0  0.0  0.64  1.0
  Ag  Ag3  3  0.0  0.0  -0.0  1.0

Ba V V Ag
BaV2Ag is Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to four equivalent V(1), four equivalent V(2), and three equivalent Ag(1) atoms. There is one shorter (2.66 Å) and three longer (3.26 Å) Ba(1)-V(1) bond lengths. There is one shorter (2.66 Å) and three longer (3.26 Å) Ba(1)-V(2) bond lengths. All Ba(1)-Ag(1) bond lengths are 3.15 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and four equivalent Ag(1) atoms. There is one shorter (2.66 Å) and three longer (3.26 Å) V(1)-Ag(1) bond lengths. In the second V site, V(2) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and three equivalent Ag(1) atoms. All V(2)-Ag(1) bond lengths are 2.93 Å. Ag(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), three equivalent V(2), and four equivalent V(1) atoms.