data_LiMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   7.43
_cell_angle_alpha   104.11
_cell_angle_beta   104.11
_cell_angle_gamma   30.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2
_chemical_formula_sum   'Li2 Mg4'
_cell_volume   130.66
_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  0.0  0.19  1.0
  Li  Li1  1  0.99  0.0  1.0  1.0
  Mg  Mg2  1  0.1  0.0  0.37  1.0
  Mg  Mg3  1  0.08  0.0  0.39  1.0
  Mg  Mg4  1  0.63  0.0  0.8  1.0
  Mg  Mg5  1  0.61  0.0  0.81  1.0

data_LiMg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.14
_cell_length_b   6.0
_cell_length_c   7.43
_cell_angle_alpha   104.11
_cell_angle_beta   90.0
_cell_angle_gamma   105.14
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiMg2
_chemical_formula_sum   'Li2 Mg4'
_cell_volume   130.66
_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  0.0  0.13  0.41  1.0
  Mg  Mg1  2  0.0  0.23  0.79  1.0
  Mg  Mg2  2  0.0  0.25  0.78  1.0

Li Li Mg Mg Mg Mg