data_HfMgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   7.2
_cell_angle_alpha   155.86
_cell_angle_beta   155.86
_cell_angle_gamma   34.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgTi
_chemical_formula_sum   'Hf1 Mg1 Ti1'
_cell_volume   62.39
_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  0.0  0.0  0.17  1.0
  Mg  Mg1  1  0.0  0.0  0.54  1.0
  Ti  Ti2  1  0.0  0.0  0.05  1.0

data_HfMgTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   107.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMgTi
_chemical_formula_sum   'Hf2 Mg2 Ti2'
_cell_volume   124.79
_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
  Hf  Hf0  2  0.17  0.0  0.17  1.0
  Mg  Mg1  2  0.04  0.5  0.54  1.0
  Ti  Ti2  2  0.05  0.0  0.05  1.0

Hf Mg Ti
Hf Mg Ti 0 2 o o o 0 1 o o o 1 1 + o + 1 1 o + + 
MgHfTi crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to four equivalent Mg(1), one Hf(1), and one Ti(1) atom. All Mg(1)-Mg(1) bond lengths are 3.01 Å. The Mg(1)-Hf(1) bond length is 2.71 Å. The Mg(1)-Ti(1) bond length is 3.62 Å. Hf(1) is bonded in a single-bond geometry to one Mg(1) and one Ti(1) atom. The Hf(1)-Ti(1) bond length is 0.87 Å. Ti(1) is bonded in a single-bond geometry to one Mg(1) and one Hf(1) atom.