data_ZrTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2
_chemical_formula_sum   'Zr2 Ta4'
_cell_volume   122.06
_cell_formula_units_Z   2
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  0.97  0.97  0.97  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Ta  Ta0  1  0.92  0.95  0.95  1.0
  Ta  Ta1  1  0.95  0.92  0.95  1.0
  Ta  Ta2  1  0.95  0.95  0.92  1.0
  Ta  Ta3  1  0.92  0.92  0.92  1.0

data_ZrTa2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   13.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTa2
_chemical_formula_sum   'Zr6 Ta12'
_cell_volume   366.17
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.03  1.0
  Ta  Ta2  9  0.02  0.01  0.06  1.0
  Ta  Ta3  3  0.0  0.0  0.08  1.0

Zr Zr Ta Ta Ta Ta
ZrTa2 is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ZrTa2 clusters. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted rectangular see-saw-like geometry to one Zr(2) and three equivalent Ta(1) atoms. The Zr(1)-Zr(2) bond length is 0.43 Å. All Zr(1)-Ta(1) bond lengths are 0.37 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Zr(1) atom. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ta(2), and two equivalent Ta(1) atoms. The Ta(1)-Ta(2) bond length is 0.30 Å. Both Ta(1)-Ta(1) bond lengths are 0.18 Å. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to three equivalent Ta(1) atoms.