data_MgAlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   5.66
_cell_angle_alpha   108.52
_cell_angle_beta   108.52
_cell_angle_gamma   31.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlCl2
_chemical_formula_sum   'Mg1 Al1 Cl2'
_cell_volume   109.8
_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
  Mg  Mg3  1  0.16  0.0  0.77  1.0
  Al  Al0  1  0.32  0.0  0.01  1.0
  Cl  Cl1  1  0.34  0.0  0.31  1.0
  Cl  Cl2  1  0.48  0.0  0.92  1.0

data_MgAlCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.66
_cell_length_c   6.27
_cell_angle_alpha   108.52
_cell_angle_beta   105.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlCl2
_chemical_formula_sum   'Mg1 Al1 Cl2'
_cell_volume   109.8
_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
  Mg  Mg0  1  0.0  0.77  0.16  1.0
  Al  Al1  1  0.0  0.01  0.32  1.0
  Cl  Cl2  1  0.0  0.31  0.34  1.0
  Cl  Cl3  1  0.0  0.92  0.48  1.0

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