data_Hf2TiIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.99
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   93.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiIn
_chemical_formula_sum   'Hf2 Ti1 In1'
_cell_volume   84.26
_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
  Hf  Hf0  1  0.58  0.5  0.09  1.0
  Hf  Hf1  1  0.45  0.0  0.59  1.0
  Ti  Ti3  1  0.89  0.0  0.26  1.0
  In  In2  1  0.02  0.5  0.5  1.0

data_Hf2TiIn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.14
_cell_length_b   4.99
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   93.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hf2TiIn
_chemical_formula_sum   'Hf2 Ti1 In1'
_cell_volume   84.26
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Hf  Hf0  1  0.45  0.0  0.59  1.0
  Hf  Hf1  1  0.58  0.5  0.09  1.0
  Ti  Ti2  1  0.89  0.0  0.26  1.0
  In  In3  1  0.02  0.5  0.5  1.0

Hf Hf Ti In
Hf Hf Ti In 0 3 o o o 0 3 + o o 0 0 + o o 0 2 o o o 0 2 o + o 1 3 o - o 1 3 o o o 1 3 + o o 1 3 + - o 1 2 - o o 1 2 o o o 2 3 + - o 2 3 + o o 3 3 + o o 
Hf2TiIn crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and four equivalent In(1) atoms. There is one shorter (2.80 Å) and one longer (2.83 Å) Hf(1)-Ti(1) bond length. There are a spread of Hf(1)-In(1) bond distances ranging from 2.52-3.57 Å. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and four equivalent In(1) atoms. There is one shorter (2.32 Å) and one longer (2.41 Å) Hf(2)-Ti(1) bond length. There are a spread of Hf(2)-In(1) bond distances ranging from 2.84-3.15 Å. Ti(1) is bonded in a 6-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and two equivalent In(1) atoms. There is one shorter (2.80 Å) and one longer (2.84 Å) Ti(1)-In(1) bond length. In(1) is bonded in a 12-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), two equivalent Ti(1), and two equivalent In(1) atoms. Both In(1)-In(1) bond lengths are 3.14 Å.