data_HfAlCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   135.02
_cell_angle_beta   135.02
_cell_angle_gamma   65.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlCr2
_chemical_formula_sum   'Hf1 Al1 Cr2'
_cell_volume   60.52
_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  0.0  0.0  0.18  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.9  0.0  0.09  1.0
  Cr  Cr2  1  0.0  0.9  0.09  1.0

data_HfAlCr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   122.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfAlCr2
_chemical_formula_sum   'Hf2 Al2 Cr4'
_cell_volume   121.05
_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  0.32  0.5  0.82  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Cr  Cr2  4  0.36  0.45  0.81  1.0

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