data_Hf3Sc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   10.17
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc5
_chemical_formula_sum   'Hf3 Sc5'
_cell_volume   186.39
_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  0.62  0.09  0.64  1.0
  Hf  Hf1  1  0.62  0.0  0.64  1.0
  Hf  Hf2  1  0.0  0.09  0.84  1.0
  Sc  Sc3  1  0.0  0.0  0.85  1.0
  Sc  Sc4  1  0.0  0.62  0.72  1.0
  Sc  Sc5  1  0.0  0.56  0.72  1.0
  Sc  Sc6  1  0.62  0.59  0.87  1.0
  Sc  Sc7  1  0.62  0.58  0.87  1.0

data_Hf3Sc5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.65
_cell_length_c   10.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Sc5
_chemical_formula_sum   'Hf3 Sc5'
_cell_volume   186.39
_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  0.0  0.16  0.91  1.0
  Hf  Hf1  1  0.38  0.36  0.0  1.0
  Hf  Hf2  1  0.38  0.36  0.91  1.0
  Sc  Sc3  1  0.0  0.15  0.0  1.0
  Sc  Sc4  1  0.0  0.28  0.38  1.0
  Sc  Sc5  1  0.0  0.28  0.44  1.0
  Sc  Sc6  1  0.38  0.13  0.41  1.0
  Sc  Sc7  1  0.38  0.13  0.42  1.0

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