data_BaV2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.9
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2Zn
_chemical_formula_sum   'Ba1 V2 Zn1'
_cell_volume   78.07
_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  0.45  0.58  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.54  0.0  0.58  1.0
  Zn  Zn3  1  0.54  0.45  0.0  1.0

data_BaV2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.9
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2Zn
_chemical_formula_sum   'Ba1 V2 Zn1'
_cell_volume   78.07
_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  0.45  0.58  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.54  0.0  0.58  1.0
  Zn  Zn3  1  0.54  0.45  0.0  1.0

Ba V V Zn
BaV2Zn crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent V(1), four equivalent V(2), and two equivalent Zn(1) atoms. There are a spread of Ba(1)-V(1) bond distances ranging from 3.09-4.03 Å. There are a spread of Ba(1)-V(2) bond distances ranging from 2.63-3.17 Å. There is one shorter (2.58 Å) and one longer (2.73 Å) Ba(1)-Zn(1) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 14-coordinate geometry to four equivalent Ba(1), two equivalent V(1), four equivalent V(2), and four equivalent Zn(1) atoms. Both V(1)-V(1) bond lengths are 3.08 Å. There are a spread of V(1)-V(2) bond distances ranging from 2.58-3.44 Å. There are a spread of V(1)-Zn(1) bond distances ranging from 2.63-3.17 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and four equivalent V(1) atoms. Zn(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and four equivalent V(1) atoms.