data_Zr2TaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   139.7
_cell_angle_beta   128.25
_cell_angle_gamma   67.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaAs
_chemical_formula_sum   'Zr2 Ta1 As1'
_cell_volume   78.41
_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  Zr2  1  0.86  0.0  0.2  1.0
  Zr  Zr3  1  0.0  0.35  0.28  1.0
  Ta  Ta1  1  0.0  0.0  0.48  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Zr2TaAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.71
_cell_length_c   5.39
_cell_angle_alpha   115.88
_cell_angle_beta   110.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaAs
_chemical_formula_sum   'Zr2 Ta1 As1'
_cell_volume   78.41
_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  Zr0  1  0.66  0.8  0.66  1.0
  Zr  Zr1  1  0.72  0.07  0.07  1.0
  Ta  Ta2  1  0.52  0.52  0.52  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Zr Zr Ta As
Zr2TaAs crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr2TaAs cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 120 degrees geometry to one Ta(1) and one As(1) atom. The Zr(1)-Ta(1) bond length is 1.20 Å. The Zr(1)-As(1) bond length is 1.68 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one As(1) atom. The Zr(2)-As(1) bond length is 1.24 Å. Ta(1) is bonded in a distorted single-bond geometry to one Zr(1) atom. As(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Zr(2) atom.