data_Hf2TiMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiMn
_chemical_formula_sum   'Hf2 Ti1 Mn1'
_cell_volume   70.84
_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  0.59  0.59  0.97  1.0
  Hf  Hf1  1  0.59  0.59  0.03  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.5  1.0

data_Hf2TiMn
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   7.0
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   Hf2TiMn
_chemical_formula_sum   'Hf4 Ti2 Mn2'
_cell_volume   141.69
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  4  0.03  0.0  0.59  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Mn  Mn2  2  0.5  0.0  0.0  1.0

Hf Hf Ti Mn
Hf2TiMn crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2), four equivalent Ti(1), and one Mn(1) atom. The Hf(1)-Hf(2) bond length is 0.41 Å. There are a spread of Hf(1)-Ti(1) bond distances ranging from 1.85-2.66 Å. The Hf(1)-Mn(1) bond length is 3.78 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Hf(1), four equivalent Ti(1), and one Mn(1) atom. There are a spread of Hf(2)-Ti(1) bond distances ranging from 1.86-2.66 Å. The Hf(2)-Mn(1) bond length is 3.78 Å. Ti(1) is bonded in a 10-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), and two equivalent Mn(1) atoms. There is one shorter (3.49 Å) and one longer (3.51 Å) Ti(1)-Mn(1) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Hf(1), one Hf(2), two equivalent Ti(1), and four equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing MnHf2Ti2Mn4 hexagonal bipyramids. All Mn(1)-Mn(1) bond lengths are 3.18 Å. In the second Mn site, Mn(1) is bonded to one Hf(1), one Hf(2), two equivalent Ti(1), and four equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing MnHf2Ti2Mn4 hexagonal bipyramids. The Mn(1)-Hf(1) bond length is 3.78 Å. The Mn(1)-Hf(2) bond length is 3.78 Å. There is one shorter (3.49 Å) and one longer (3.51 Å) Mn(1)-Ti(1) bond length.