data_HfAlCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   144.61
_cell_angle_beta   129.42
_cell_angle_gamma   63.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlCr2
_chemical_formula_sum   'Hf1 Al1 Cr2'
_cell_volume   59.86
_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  Hf3  1  0.56  0.0  0.27  1.0
  Al  Al0  1  0.0  0.0  0.69  1.0
  Cr  Cr1  1  0.56  0.0  0.22  1.0
  Cr  Cr2  1  0.0  0.0  0.94  1.0

data_HfAlCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.39
_cell_length_c   5.13
_cell_angle_alpha   115.29
_cell_angle_beta   107.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlCr2
_chemical_formula_sum   'Hf1 Al1 Cr2'
_cell_volume   59.86
_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  0.29  0.73  0.29  1.0
  Al  Al1  1  0.31  0.31  0.31  1.0
  Cr  Cr2  1  0.06  0.06  0.06  1.0
  Cr  Cr3  1  0.34  0.78  0.34  1.0

Hf Al Cr Cr
Hf Al Cr Cr 0 2 o o o 1 3 o o o 