data_HfTi2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Cr
_chemical_formula_sum   'Hf1 Ti2 Cr1'
_cell_volume   67.77
_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  0.59  0.0  0.46  1.0
  Ti  Ti2  1  0.0  0.0  0.71  1.0
  Ti  Ti3  1  0.59  0.0  0.37  1.0
  Cr  Cr0  1  0.0  0.0  0.55  1.0

data_HfTi2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Cr
_chemical_formula_sum   'Hf1 Ti2 Cr1'
_cell_volume   67.77
_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  0.0  0.46  1.0
  Ti  Ti1  1  0.0  0.0  0.71  1.0
  Ti  Ti2  1  0.59  0.0  0.37  1.0
  Cr  Cr3  1  0.0  0.0  0.55  1.0

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