data_HfSc2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Al
_chemical_formula_sum   'Hf1 Sc2 Al1'
_cell_volume   86.53
_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  0.59  0.22  1.0
  Sc  Sc2  1  0.0  0.0  0.39  1.0
  Sc  Sc3  1  0.59  0.59  0.38  1.0
  Al  Al0  1  0.0  0.0  0.28  1.0

data_HfSc2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSc2Al
_chemical_formula_sum   'Hf2 Sc4 Al2'
_cell_volume   173.06
_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  0.09  0.5  0.22  1.0
  Sc  Sc1  2  0.0  0.0  0.39  1.0
  Sc  Sc2  2  0.09  0.5  0.38  1.0
  Al  Al3  2  0.0  0.0  0.28  1.0

Hf Sc Sc Al
Hf Sc Sc Al 0 2 o o o 1 3 o o o 