data_Zr2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ta
_chemical_formula_sum   'Zr8 Ta4'
_cell_volume   251.98
_cell_formula_units_Z   4
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
  Zr  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.0  0.0  0.55  1.0
  Zr  Zr6  1  0.0  0.72  0.82  1.0
  Zr  Zr7  1  0.66  0.04  0.82  1.0
  Zr  Zr8  1  0.49  0.86  0.27  1.0
  Zr  Zr9  1  0.34  0.04  0.82  1.0
  Zr  Zr10  1  0.17  0.86  0.27  1.0
  Zr  Zr11  1  0.83  0.18  0.27  1.0
  Ta  Ta0  1  0.0  0.27  0.61  1.0
  Ta  Ta1  1  0.0  0.27  0.94  1.0
  Ta  Ta2  1  0.83  0.63  0.16  1.0
  Ta  Ta3  1  0.83  0.63  0.49  1.0

data_Zr2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ta
_chemical_formula_sum   'Zr8 Ta4'
_cell_volume   251.98
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.55  1.0
  Zr  Zr2  1  0.0  0.72  0.82  1.0
  Zr  Zr3  1  0.17  0.86  0.27  1.0
  Zr  Zr4  1  0.34  0.04  0.82  1.0
  Zr  Zr5  1  0.49  0.86  0.27  1.0
  Zr  Zr6  1  0.66  0.04  0.82  1.0
  Zr  Zr7  1  0.83  0.18  0.27  1.0
  Ta  Ta8  1  0.0  0.27  0.61  1.0
  Ta  Ta9  1  0.0  0.27  0.94  1.0
  Ta  Ta10  1  0.83  0.63  0.16  1.0
  Ta  Ta11  1  0.83  0.63  0.49  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Ta Ta Ta Ta
Zr2Ta crystallizes in the triclinic P1 space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Zr(3), one Ta(2), and one Ta(3) atom. The Zr(1)-Zr(3) bond length is 2.27 Å. The Zr(1)-Ta(2) bond length is 1.60 Å. The Zr(1)-Ta(3) bond length is 2.31 Å. In the second Zr site, Zr(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(4) atom. The Zr(2)-Ta(1) bond length is 1.60 Å. The Zr(2)-Ta(4) bond length is 1.89 Å. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(6), and one Ta(2) atom. The Zr(3)-Zr(6) bond length is 1.88 Å. The Zr(3)-Ta(2) bond length is 2.76 Å. In the fourth Zr site, Zr(4) is bonded in a 3-coordinate geometry to one Zr(6), one Ta(1), and one Ta(2) atom. The Zr(4)-Zr(6) bond length is 1.80 Å. The Zr(4)-Ta(1) bond length is 2.57 Å. The Zr(4)-Ta(2) bond length is 1.99 Å. In the fifth Zr site, Zr(5) is bonded in a 4-coordinate geometry to one Zr(7), one Zr(8), one Ta(3), and one Ta(4) atom. The Zr(5)-Zr(7) bond length is 1.80 Å. The Zr(5)-Zr(8) bond length is 1.88 Å. The Zr(5)-Ta(3) bond length is 2.98 Å. The Zr(5)-Ta(4) bond length is 3.39 Å. In the sixth Zr site, Zr(6) is bonded in a distorted bent 120 degrees geometry to one Zr(3) and one Zr(4) atom. In the seventh Zr site, Zr(7) is bonded in a 3-coordinate geometry to one Zr(5), one Ta(3), and one Ta(4) atom. The Zr(7)-Ta(3) bond length is 1.99 Å. The Zr(7)-Ta(4) bond length is 2.57 Å. In the eighth Zr site, Zr(8) is bonded in a 2-coordinate geometry to one Zr(5) and one Ta(3) atom. The Zr(8)-Ta(3) bond length is 2.76 Å. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one Zr(2) and one Zr(4) atom. In the second Ta site, Ta(2) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(3), and one Zr(4) atom. In the third Ta site, Ta(3) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(5), one Zr(7), and one Zr(8) atom. In the fourth Ta site, Ta(4) is bonded in a 1-coordinate geometry to one Zr(2), one Zr(5), and one Zr(7) atom.