data_HfZr2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Ti
_chemical_formula_sum   'Hf1 Zr2 Ti1'
_cell_volume   85.1
_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  0.5  1.0
  Zr  Zr2  1  0.74  0.74  0.61  1.0
  Zr  Zr3  1  0.74  0.74  0.4  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0

data_HfZr2Ti
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   7.01
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   HfZr2Ti
_chemical_formula_sum   'Hf2 Zr4 Ti2'
_cell_volume   170.21
_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  2  0.5  0.0  0.0  1.0
  Zr  Zr1  4  0.39  0.0  0.74  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0

Hf Zr Zr Ti
Hf Zr Zr Ti 0 2 - - o 0 1 - - o 0 3 o o + 0 3 o o o 1 2 o o o 1 3 + + + 1 3 + o + 1 3 o + + 2 3 + + o 2 3 + o o 2 3 o + o 3 3 + o o 3 3 o + o 