data_Hf2ScCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   151.14
_cell_angle_beta   129.09
_cell_angle_gamma   59.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScCl
_chemical_formula_sum   'Hf2 Sc1 Cl1'
_cell_volume   85.93
_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  0.53  0.0  0.36  1.0
  Hf  Hf2  1  0.0  0.64  0.96  1.0
  Sc  Sc3  1  0.0  0.0  0.33  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Hf2ScCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.28
_cell_length_c   6.14
_cell_angle_alpha   115.46
_cell_angle_beta   104.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScCl
_chemical_formula_sum   'Hf2 Sc1 Cl1'
_cell_volume   85.93
_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  0.36  0.83  1.0
  Hf  Hf1  1  0.36  0.33  0.33  1.0
  Sc  Sc2  1  0.0  0.33  0.33  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Hf Hf Sc Cl
Hf Hf Sc Cl 0 1 o - - 0 1 + o o 0 3 o o o 0 3 + o + 0 0 o + + 0 2 o o o 0 2 + o o 1 2 o + + 1 3 o + + 2 3 o o o 