data_ZrTaZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82
_cell_length_b   9.82
_cell_length_c   9.82
_cell_angle_alpha   17.17
_cell_angle_beta   17.17
_cell_angle_gamma   17.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaZn2
_chemical_formula_sum   'Zr1 Ta1 Zn2'
_cell_volume   72.07
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ta  Ta0  1  0.0  0.0  0.51  1.0
  Zn  Zn1  1  0.0  0.0  0.18  1.0
  Zn  Zn2  1  0.0  0.0  0.85  1.0

data_ZrTaZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   2.93
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   99.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTaZn2
_chemical_formula_sum   'Zr2 Ta2 Zn4'
_cell_volume   144.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.49  1.0
  Zn  Zn2  2  0.0  0.0  0.15  1.0
  Zn  Zn3  2  0.0  0.0  0.82  1.0

Zr Ta Zn Zn
Zr Ta Zn Zn 0 3 o o - 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o o 
ZrTaZn2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a linear geometry to one Zn(1) and one Zn(2) atom. The Zr(1)-Zn(1) bond length is 1.77 Å. The Zr(1)-Zn(2) bond length is 1.49 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six Ta(1,1); one Zn(1); and one Zn(2) atom to form a mixture of corner and edge-sharing TaTa6Zn2 hexagonal bipyramids. All Ta(1)-Ta(1,1) bond lengths are 2.93 Å. The Ta(1)-Zn(1) bond length is 3.28 Å. The Ta(1)-Zn(2) bond length is 3.28 Å. In the second Ta site, Ta(1) is bonded to six Ta(1,1); one Zn(1); and one Zn(2) atom to form a mixture of corner and edge-sharing TaTa6Zn2 hexagonal bipyramids. Both Ta(1)-Ta(1) bond lengths are 2.93 Å. The Ta(1)-Zn(1) bond length is 3.28 Å. The Ta(1)-Zn(2) bond length is 3.28 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Zr(1) and one Ta(1) atom. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Zr(1) and one Ta(1) atom.