data_HfTi2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   2.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Cr
_chemical_formula_sum   'Hf1 Ti2 Cr1'
_cell_volume   68.44
_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  Hf1  1  0.83  0.0  0.0  1.0
  Ti  Ti2  1  0.41  0.95  0.48  1.0
  Ti  Ti3  1  0.41  0.05  0.48  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_HfTi2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   110.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Cr
_chemical_formula_sum   'Hf1 Ti2 Cr1'
_cell_volume   68.44
_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  0.83  0.0  1.0
  Ti  Ti1  1  0.48  0.41  0.95  1.0
  Ti  Ti2  1  0.48  0.41  0.05  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Hf Ti Ti Cr
Hf Ti Ti Cr 0 3 + o o 1 2 o + o 