data_ZrTi2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   146.61
_cell_angle_beta   129.61
_cell_angle_gamma   61.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Fe
_chemical_formula_sum   'Zr1 Ti2 Fe1'
_cell_volume   65.92
_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  0.63  1.0
  Ti  Ti1  1  0.0  0.3  0.6  1.0
  Ti  Ti2  1  0.55  0.0  0.03  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_ZrTi2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.59
_cell_length_c   5.4
_cell_angle_alpha   115.2
_cell_angle_beta   106.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Fe
_chemical_formula_sum   'Zr1 Ti2 Fe1'
_cell_volume   65.92
_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  0.37  0.37  0.37  1.0
  Ti  Ti1  1  0.4  0.69  0.69  1.0
  Ti  Ti2  1  0.52  0.97  0.52  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Zr Ti Ti Fe
ZrTi2Fe crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 3-coordinate geometry to one Ti(1), two equivalent Ti(2), and one Fe(1) atom. The Zr(1)-Ti(1) bond length is 1.72 Å. There is one shorter (2.30 Å) and one longer (2.53 Å) Zr(1)-Ti(2) bond length. The Zr(1)-Fe(1) bond length is 2.00 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(2), and two equivalent Fe(1) atoms. The Ti(1)-Ti(2) bond length is 1.97 Å. There is one shorter (2.11 Å) and one longer (2.33 Å) Ti(1)-Fe(1) bond length. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to two equivalent Zr(1), one Ti(1), and two equivalent Fe(1) atoms. There is one shorter (2.52 Å) and one longer (2.88 Å) Ti(2)-Fe(1) bond length. Fe(1) is bonded in a 3-coordinate geometry to one Zr(1), two equivalent Ti(1), and two equivalent Ti(2) atoms.