data_LiMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   8.5
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg
_chemical_formula_sum   'Li12 Mg12'
_cell_volume   493.13
_cell_formula_units_Z   12
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
  Li  Li0  1  0.3  0.62  0.47  1.0
  Li  Li1  1  0.55  0.88  0.42  1.0
  Li  Li2  1  0.55  0.37  0.47  1.0
  Li  Li3  1  0.3  0.14  0.42  1.0
  Li  Li4  1  0.03  0.79  0.47  1.0
  Li  Li5  1  0.82  0.72  0.42  1.0
  Li  Li6  1  0.82  0.04  0.47  1.0
  Li  Li7  1  0.03  0.47  0.42  1.0
  Li  Li8  1  0.97  0.13  0.0  1.0
  Li  Li9  1  0.88  0.38  0.94  1.0
  Li  Li10  1  0.88  0.38  0.0  1.0
  Li  Li11  1  0.97  0.13  0.94  1.0
  Mg  Mg12  1  0.31  0.7  0.47  1.0
  Mg  Mg13  1  0.54  0.81  0.42  1.0
  Mg  Mg14  1  0.54  0.45  0.47  1.0
  Mg  Mg15  1  0.31  0.06  0.42  1.0
  Mg  Mg16  1  0.37  0.04  0.47  1.0
  Mg  Mg17  1  0.48  0.46  0.42  1.0
  Mg  Mg18  1  0.48  0.3  0.47  1.0
  Mg  Mg19  1  0.37  0.21  0.42  1.0
  Mg  Mg20  1  0.15  0.13  0.0  1.0
  Mg  Mg21  1  0.7  0.38  0.94  1.0
  Mg  Mg22  1  0.7  0.38  0.0  1.0
  Mg  Mg23  1  0.15  0.13  0.94  1.0

data_LiMg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.89
_cell_length_b   8.5
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg
_chemical_formula_sum   'Li12 Mg12'
_cell_volume   493.13
_cell_formula_units_Z   12
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
  Li  Li0  1  0.0  0.62  0.12  1.0
  Li  Li1  1  0.0  0.87  0.03  1.0
  Li  Li2  1  0.06  0.62  0.12  1.0
  Li  Li3  1  0.06  0.87  0.03  1.0
  Li  Li4  1  0.53  0.21  0.97  1.0
  Li  Li5  1  0.53  0.38  0.7  1.0
  Li  Li6  1  0.53  0.63  0.45  1.0
  Li  Li7  1  0.53  0.96  0.18  1.0
  Li  Li8  1  0.58  0.12  0.45  1.0
  Li  Li9  1  0.58  0.28  0.18  1.0
  Li  Li10  1  0.58  0.53  0.97  1.0
  Li  Li11  1  0.58  0.86  0.7  1.0
  Mg  Mg12  1  0.0  0.62  0.3  1.0
  Mg  Mg13  1  0.0  0.87  0.85  1.0
  Mg  Mg14  1  0.06  0.62  0.3  1.0
  Mg  Mg15  1  0.06  0.87  0.85  1.0
  Mg  Mg16  1  0.53  0.3  0.69  1.0
  Mg  Mg17  1  0.53  0.55  0.46  1.0
  Mg  Mg18  1  0.53  0.7  0.52  1.0
  Mg  Mg19  1  0.53  0.96  0.63  1.0
  Mg  Mg20  1  0.58  0.19  0.46  1.0
  Mg  Mg21  1  0.58  0.54  0.52  1.0
  Mg  Mg22  1  0.58  0.79  0.63  1.0
  Mg  Mg23  1  0.58  0.94  0.69  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg