data_Ba2ZrV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   137.05
_cell_angle_beta   137.05
_cell_angle_gamma   62.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrV
_chemical_formula_sum   'Ba2 Zr1 V1'
_cell_volume   119.61
_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  0.0  0.34  0.73  1.0
  Ba  Ba1  1  0.34  0.0  0.73  1.0
  Zr  Zr3  1  0.0  0.0  0.47  1.0
  V  V2  1  0.0  0.0  0.0  1.0

data_Ba2ZrV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   121.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ZrV
_chemical_formula_sum   'Ba4 Zr2 V2'
_cell_volume   239.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.33  0.33  0.39  1.0
  Zr  Zr1  2  0.0  0.0  0.47  1.0
  V  V2  2  0.0  0.0  0.0  1.0

Ba Ba Zr V
Ba Ba Zr V 0 2 o o o 0 3 o o + 0 3 o o o 0 3 o + + 1 2 o o o 1 3 + o + 1 3 o o + 1 3 o o o 2 3 o o + 2 3 o o o 
Ba2ZrV crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to one Zr(1) and three equivalent V(1) atoms. The Ba(1)-Zr(1) bond length is 1.48 Å. There are a spread of Ba(1)-V(1) bond distances ranging from 3.19-3.61 Å. Zr(1) is bonded in a water-like geometry to two equivalent Ba(1) and two equivalent V(1) atoms. There is one shorter (2.98 Å) and one longer (3.41 Å) Zr(1)-V(1) bond length. V(1) is bonded in a 8-coordinate geometry to six equivalent Ba(1) and two equivalent Zr(1) atoms.