data_HfSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   20.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc3
_chemical_formula_sum   'Hf2 Sc6'
_cell_volume   190.15
_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  1.0  0.89  0.99  1.0
  Hf  Hf1  1  1.0  0.89  0.55  1.0
  Sc  Sc2  1  1.0  0.89  0.69  1.0
  Sc  Sc3  1  1.0  0.89  0.84  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.0  0.0  0.04  1.0
  Sc  Sc6  1  0.0  0.0  0.27  1.0
  Sc  Sc7  1  0.0  0.0  0.49  1.0

data_HfSc3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.27
_cell_length_b   5.66
_cell_length_c   20.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSc3
_chemical_formula_sum   'Hf4 Sc12'
_cell_volume   380.29
_cell_formula_units_Z   4
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  0.39  0.5  0.55  1.0
  Hf  Hf1  2  0.39  0.5  0.99  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  Sc  Sc3  2  0.0  0.0  0.04  1.0
  Sc  Sc4  2  0.0  0.0  0.27  1.0
  Sc  Sc5  2  0.0  0.0  0.49  1.0
  Sc  Sc6  2  0.39  0.5  0.69  1.0
  Sc  Sc7  2  0.39  0.5  0.84  1.0

Hf Hf Sc Sc Sc Sc Sc Sc