data_Zr2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaFe
_chemical_formula_sum   'Zr2 Ta1 Fe1'
_cell_volume   74.41
_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  0.0  0.0  0.42  1.0
  Zr  Zr3  1  0.57  0.57  0.2  1.0
  Ta  Ta1  1  0.57  0.57  0.31  1.0
  Fe  Fe0  1  0.0  0.0  0.88  1.0

data_Zr2TaFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TaFe
_chemical_formula_sum   'Zr4 Ta2 Fe2'
_cell_volume   148.82
_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  0.42  1.0
  Zr  Zr1  2  0.07  0.5  0.2  1.0
  Ta  Ta2  2  0.07  0.5  0.31  1.0
  Fe  Fe3  2  0.0  0.0  0.88  1.0

Zr Zr Ta Fe
Zr2TaFe crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to four equivalent Ta(1) and one Fe(1) atom. There are a spread of Zr(1)-Ta(1) bond distances ranging from 2.06-2.67 Å. The Zr(1)-Fe(1) bond length is 3.46 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Ta(1) and four equivalent Fe(1) atoms. The Zr(2)-Ta(1) bond length is 0.85 Å. There are a spread of Zr(2)-Fe(1) bond distances ranging from 3.08-3.51 Å. Ta(1) is bonded in a distorted single-bond geometry to one Zr(2) and four equivalent Zr(1) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Zr(2), and four equivalent Fe(1) atoms. All Fe(1)-Fe(1) bond lengths are 3.15 Å.