data_HfSc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   3.22
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc5
_chemical_formula_sum   'Hf1 Sc5'
_cell_volume   143.1
_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  0.81  0.61  0.0  1.0
  Sc  Sc1  1  0.7  0.0  0.33  1.0
  Sc  Sc2  1  0.65  0.61  0.61  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Sc  Sc4  1  0.94  0.61  0.32  1.0
  Sc  Sc5  1  0.88  0.0  0.59  1.0

data_HfSc5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.62
_cell_length_c   7.92
_cell_angle_alpha   90.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc5
_chemical_formula_sum   'Hf1 Sc5'
_cell_volume   143.1
_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  0.39  0.19  -0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.12  0.41  1.0
  Sc  Sc3  1  0.0  0.3  0.67  1.0
  Sc  Sc4  1  0.39  0.06  0.68  1.0
  Sc  Sc5  1  0.39  0.35  0.39  1.0

Hf Sc Sc Sc Sc Sc