data_LiMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   55.73
_cell_angle_beta   55.73
_cell_angle_gamma   55.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2
_chemical_formula_sum   'Li2 Mg4'
_cell_volume   130.4
_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  0.0  0.0  0.92  1.0
  Li  Li1  1  0.0  0.0  0.97  1.0
  Mg  Mg2  1  0.09  0.58  0.44  1.0
  Mg  Mg3  1  0.83  0.0  0.44  1.0
  Mg  Mg4  1  0.0  0.0  0.0  1.0
  Mg  Mg5  1  0.09  0.42  0.44  1.0

data_LiMg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.89
_cell_angle_alpha   62.14
_cell_angle_beta   62.14
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2
_chemical_formula_sum   'Li2 Mg4'
_cell_volume   130.4
_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  0.0  0.03  0.97  1.0
  Li  Li1  1  0.0  0.08  0.92  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.56  0.27  1.0
  Mg  Mg4  1  0.42  0.56  0.11  1.0
  Mg  Mg5  1  0.58  0.56  0.95  1.0

Li Li Mg Mg Mg Mg