data_SrHfAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   6.8
_cell_angle_alpha   97.34
_cell_angle_beta   97.34
_cell_angle_gamma   37.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfAl2
_chemical_formula_sum   'Sr1 Hf1 Al2'
_cell_volume   103.3
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.27  0.0  0.37  1.0
  Al  Al0  1  0.69  0.0  0.58  1.0
  Al  Al1  1  0.85  0.0  0.16  1.0

data_SrHfAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.0
_cell_length_c   6.8
_cell_angle_alpha   97.34
_cell_angle_beta   90.0
_cell_angle_gamma   108.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfAl2
_chemical_formula_sum   'Sr1 Hf1 Al2'
_cell_volume   103.3
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.73  0.63  1.0
  Al  Al2  1  0.0  0.15  0.84  1.0
  Al  Al3  1  0.0  0.31  0.42  1.0

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