data_BaYZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYZr2
_chemical_formula_sum   'Ba1 Y1 Zr2'
_cell_volume   117.84
_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  0.41  0.0  0.0  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.71  0.53  0.71  1.0
  Zr  Zr3  1  0.71  0.47  0.71  1.0

data_BaYZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   111.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYZr2
_chemical_formula_sum   'Ba1 Y1 Zr2'
_cell_volume   117.84
_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  0.41  0.0  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.71  0.71  0.47  1.0
  Zr  Zr3  1  0.71  0.71  0.53  1.0

Ba Y Zr Zr
Ba Y Zr Zr 0 1 o o o 0 3 o o - 0 2 o o - 1 3 - - - 1 2 - - - 2 3 o o o 
BaYZr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaYZr2 cluster. Ba(1) is bonded in a 2-coordinate geometry to one Y(1) and one Zr(2) atom. The Ba(1)-Y(1) bond length is 2.53 Å. The Ba(1)-Zr(2) bond length is 2.94 Å. Y(1) is bonded in a 1-coordinate geometry to one Ba(1) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Zr(2) atom. The Zr(1)-Zr(2) bond length is 0.35 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Zr(1) atom.