data_MgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCl
_chemical_formula_sum   'Mg2 Cl2'
_cell_volume   96.52
_cell_formula_units_Z   2
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  Mg2  1  0.78  0.02  0.14  1.0
  Mg  Mg3  1  0.0  0.05  0.71  1.0
  Cl  Cl0  1  0.78  0.02  0.17  1.0
  Cl  Cl1  1  0.0  0.05  0.67  1.0

data_MgCl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgCl
_chemical_formula_sum   'Mg2 Cl2'
_cell_volume   96.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.39  0.99  0.71  1.0
  Cl  Cl1  2  0.39  0.99  0.75  1.0

Mg Mg Cl Cl