data_BaZr2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   3.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Ta
_chemical_formula_sum   'Ba1 Zr2 Ta1'
_cell_volume   99.35
_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  0.0  1.0
  Zr  Zr2  1  0.64  0.67  0.63  1.0
  Zr  Zr3  1  0.64  0.33  0.63  1.0
  Ta  Ta1  1  0.28  0.0  0.0  1.0

data_BaZr2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   109.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Ta
_chemical_formula_sum   'Ba1 Zr2 Ta1'
_cell_volume   99.35
_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  0.0  1.0
  Zr  Zr1  1  0.63  0.64  0.33  1.0
  Zr  Zr2  1  0.63  0.64  0.67  1.0
  Ta  Ta3  1  -0.0  0.28  0.0  1.0

Ba Zr Zr Ta
BaZr2Ta crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 1-coordinate geometry to one Zr(2), two equivalent Zr(1), and one Ta(1) atom. The Ba(1)-Zr(2) bond length is 3.41 Å. There is one shorter (2.56 Å) and one longer (3.04 Å) Ba(1)-Zr(1) bond length. The Ba(1)-Ta(1) bond length is 1.60 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Zr(2) atom. The Zr(1)-Zr(2) bond length is 1.98 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Ba(1), one Zr(1), and two equivalent Ta(1) atoms. There is one shorter (2.56 Å) and one longer (3.04 Å) Zr(2)-Ta(1) bond length. Ta(1) is bonded in a distorted single-bond geometry to one Ba(1) and two equivalent Zr(2) atoms.