data_ScAlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlCl2
_chemical_formula_sum   'Sc1 Al1 Cl2'
_cell_volume   83.86
_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
  Sc  Sc3  1  0.11  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.56  0.06  0.63  1.0
  Cl  Cl2  1  0.56  0.94  0.63  1.0

data_ScAlCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   105.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlCl2
_chemical_formula_sum   'Sc1 Al1 Cl2'
_cell_volume   83.86
_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
  Sc  Sc0  1  -0.0  0.11  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.63  0.56  0.06  1.0
  Cl  Cl3  1  0.63  0.56  0.94  1.0

Sc Al Cl Cl
Sc Al Cl Cl 0 1 o o o 2 3 o - o 