data_LiMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   144.6
_cell_angle_beta   129.36
_cell_angle_gamma   63.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg
_chemical_formula_sum   'Li2 Mg2'
_cell_volume   81.52
_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
  Li  Li0  1  0.73  0.22  0.56  1.0
  Li  Li1  1  0.0  0.22  0.28  1.0
  Mg  Mg2  1  0.73  0.22  0.87  1.0
  Mg  Mg3  1  0.0  0.22  0.97  1.0

data_LiMg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.46
_cell_length_b   4.87
_cell_length_c   5.69
_cell_angle_alpha   115.32
_cell_angle_beta   107.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiMg
_chemical_formula_sum   'Li2 Mg2'
_cell_volume   81.52
_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
  Li  Li0  2  0.27  0.64  0.77  1.0
  Mg  Mg1  2  0.41  0.05  0.91  1.0

Li Li Mg Mg