data_Sr2AlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   3.83
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   91.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlCl
_chemical_formula_sum   'Sr2 Al1 Cl1'
_cell_volume   134.87
_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
  Sr  Sr2  1  0.73  0.91  0.7  1.0
  Sr  Sr3  1  0.04  0.91  0.98  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.88  0.0  0.34  1.0

data_Sr2AlCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.06
_cell_length_c   8.69
_cell_angle_alpha   91.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlCl
_chemical_formula_sum   'Sr2 Al1 Cl1'
_cell_volume   134.87
_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
  Sr  Sr0  1  0.09  0.27  0.3  1.0
  Sr  Sr1  1  0.09  0.96  0.02  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.12  0.66  1.0

Sr Sr Al Cl
Sr Sr Al Cl 0 3 o + o 0 2 + + + 0 1 + o o 1 2 o + + 1 3 - + + 2 3 - o o 