data_HfScCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   149.56
_cell_angle_beta   134.05
_cell_angle_gamma   56.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScCl2
_chemical_formula_sum   'Hf1 Sc1 Cl2'
_cell_volume   80.25
_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  Hf2  1  0.59  0.0  0.23  1.0
  Sc  Sc3  1  0.0  0.0  0.14  1.0
  Cl  Cl0  1  0.0  0.36  1.0  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_HfScCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.73
_cell_length_c   6.05
_cell_angle_alpha   112.98
_cell_angle_beta   105.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScCl2
_chemical_formula_sum   'Hf1 Sc1 Cl2'
_cell_volume   80.25
_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  0.36  0.77  0.36  1.0
  Sc  Sc1  1  0.86  0.86  0.86  1.0
  Cl  Cl2  1  0.0  0.37  0.37  1.0
  Cl  Cl3  1  1.0  1.0  1.0  1.0

Hf Sc Cl Cl