data_HfSc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   5.18
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Cl
_chemical_formula_sum   'Hf1 Sc2 Cl1'
_cell_volume   89.01
_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  0.58  0.0  0.71  1.0
  Sc  Sc2  1  0.58  0.59  0.0  1.0
  Sc  Sc3  1  0.0  0.59  0.71  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_HfSc2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.18
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Cl
_chemical_formula_sum   'Hf1 Sc2 Cl1'
_cell_volume   89.01
_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  0.58  0.0  0.71  1.0
  Sc  Sc1  1  0.0  0.59  0.71  1.0
  Sc  Sc2  1  0.58  0.59  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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