data_BaZrV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.22
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrV2
_chemical_formula_sum   'Ba1 Zr1 V2'
_cell_volume   102.22
_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  0.0  0.51  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  V  V1  1  0.73  0.11  0.02  1.0
  V  V2  1  0.73  0.11  1.0  1.0

data_BaZrV2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.45
_cell_length_b   7.01
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaZrV2
_chemical_formula_sum   'Ba1 Zr1 V2'
_cell_volume   102.22
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.5  0.0  1.0
  V  V2  2  0.73  0.49  0.11  1.0

Ba Zr V V
BaZrV2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent Ba(1), two equivalent Zr(1), two equivalent V(1), and two equivalent V(2) atoms. There are two shorter (3.45 Å) and two longer (4.22 Å) Ba(1)-Ba(1) bond lengths. There is one shorter (3.47 Å) and one longer (3.55 Å) Ba(1)-Zr(1) bond length. There is one shorter (3.59 Å) and one longer (4.28 Å) Ba(1)-V(1) bond length. There is one shorter (3.59 Å) and one longer (4.28 Å) Ba(1)-V(2) bond length. Zr(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one V(2) atom. The Zr(1)-V(1) bond length is 1.06 Å. The Zr(1)-V(2) bond length is 1.05 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Zr(1), and one V(2) atom. The V(1)-V(2) bond length is 0.15 Å. In the second V site, V(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Zr(1), and one V(1) atom.