data_HfSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   6.53
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc3
_chemical_formula_sum   'Hf2 Sc6'
_cell_volume   188.67
_cell_formula_units_Z   2
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  0.55  0.0  0.89  1.0
  Hf  Hf1  1  0.0  0.27  0.78  1.0
  Sc  Sc2  1  0.0  0.0  0.74  1.0
  Sc  Sc3  1  0.55  0.62  0.72  1.0
  Sc  Sc4  1  0.0  0.64  0.95  1.0
  Sc  Sc5  1  0.55  0.27  0.94  1.0
  Sc  Sc6  1  0.55  0.91  0.72  1.0
  Sc  Sc7  1  0.0  0.89  0.95  1.0

data_HfSc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.09
_cell_length_b   5.67
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc3
_chemical_formula_sum   'Hf2 Sc6'
_cell_volume   188.67
_cell_formula_units_Z   2
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  0.0  0.22  0.73  1.0
  Hf  Hf1  1  0.45  0.11  0.0  1.0
  Sc  Sc2  1  0.0  0.05  0.11  1.0
  Sc  Sc3  1  0.0  0.05  0.36  1.0
  Sc  Sc4  1  0.0  0.26  0.0  1.0
  Sc  Sc5  1  0.45  0.06  0.73  1.0
  Sc  Sc6  1  0.45  0.28  0.09  1.0
  Sc  Sc7  1  0.45  0.28  0.38  1.0

Hf Hf Sc Sc Sc Sc Sc Sc
Hf Hf Sc Sc Sc Sc Sc Sc 0 6 o - o 0 5 o o o 1 2 o o o 2 7 o - o 3 6 o o o 4 7 o o o 