data_Zr2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   145.49
_cell_angle_beta   127.63
_cell_angle_gamma   64.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaFe
_chemical_formula_sum   'Zr2 Ta1 Fe1'
_cell_volume   72.64
_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  0.0  0.41  0.55  1.0
  Zr  Zr3  1  0.62  0.0  0.09  1.0
  Ta  Ta1  1  0.0  0.0  0.63  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Zr2TaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.83
_cell_length_c   5.47
_cell_angle_alpha   116.18
_cell_angle_beta   107.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaFe
_chemical_formula_sum   'Zr2 Ta1 Fe1'
_cell_volume   72.64
_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  0.45  0.87  0.87  1.0
  Zr  Zr1  1  0.54  0.91  0.54  1.0
  Ta  Ta2  1  0.37  0.37  0.37  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Zr Zr Ta Fe
Zr2TaFe crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Zr(2), one Ta(1), and two equivalent Fe(1) atoms. The Zr(1)-Zr(2) bond length is 2.01 Å. The Zr(1)-Ta(1) bond length is 2.67 Å. There is one shorter (1.71 Å) and one longer (1.82 Å) Zr(1)-Fe(1) bond length. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Ta(1), and one Fe(1) atom. There is one shorter (2.39 Å) and one longer (2.73 Å) Zr(2)-Ta(1) bond length. The Zr(2)-Fe(1) bond length is 2.38 Å. Ta(1) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Zr(2), and one Fe(1) atom. The Ta(1)-Fe(1) bond length is 2.00 Å. Fe(1) is bonded in a 3-coordinate geometry to one Zr(2), two equivalent Zr(1), and one Ta(1) atom.