data_TiFeH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   4.76
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeH2
_chemical_formula_sum   'Ti2 Fe2 H4'
_cell_volume   61.4
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.0  0.33  0.33  1.0
  Ti  Ti1  1  0.0  0.43  0.61  1.0
  Fe  Fe2  1  0.41  0.87  0.61  1.0
  Fe  Fe3  1  0.41  0.89  0.33  1.0
  H  H4  1  0.0  0.32  0.06  1.0
  H  H5  1  0.0  0.44  0.34  1.0
  H  H6  1  0.41  0.48  0.53  1.0
  H  H7  1  0.41  0.28  0.24  1.0

data_TiFeH2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.57
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeH2
_chemical_formula_sum   'Ti2 Fe2 H4'
_cell_volume   61.4
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.0  0.39  0.57  1.0
  Ti  Ti1  1  0.0  0.67  0.67  1.0
  Fe  Fe2  1  0.59  0.39  0.13  1.0
  Fe  Fe3  1  0.59  0.67  0.11  1.0
  H  H4  1  0.0  0.66  0.56  1.0
  H  H5  1  0.0  0.94  0.68  1.0
  H  H6  1  0.59  0.47  0.52  1.0
  H  H7  1  0.59  0.76  0.72  1.0

Ti Ti Fe Fe H H H H
TiFeH2 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one H(1), one H(2), and two equivalent H(4) atoms. The Ti(1)-H(1) bond length is 1.24 Å. The Ti(1)-H(2) bond length is 0.51 Å. There is one shorter (1.25 Å) and one longer (1.73 Å) Ti(1)-H(4) bond length. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to one H(1), one H(2), and two equivalent H(3) atoms. The Ti(2)-H(1) bond length is 2.09 Å. The Ti(2)-H(2) bond length is 1.24 Å. There is one shorter (1.25 Å) and one longer (1.73 Å) Ti(2)-H(3) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted L-shaped geometry to one Fe(2) and one H(3) atom. The Fe(1)-Fe(2) bond length is 1.32 Å. The Fe(1)-H(3) bond length is 1.88 Å. In the second Fe site, Fe(2) is bonded in a distorted water-like geometry to one Fe(1) and one H(4) atom. The Fe(2)-H(4) bond length is 1.88 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Ti(1) and one Ti(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Ti(1) and one Ti(2) atom. In the third H site, H(3) is bonded in a 1-coordinate geometry to two equivalent Ti(2) and one Fe(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to two equivalent Ti(1) and one Fe(2) atom.