data_Li3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mg
_chemical_formula_sum   'Li6 Mg2'
_cell_volume   161.45
_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  0.75  0.76  1.0
  Li  Li1  1  0.05  0.52  0.25  1.0
  Li  Li2  1  0.53  0.4  0.76  1.0
  Li  Li3  1  0.52  0.88  0.25  1.0
  Li  Li4  1  0.47  0.4  0.76  1.0
  Li  Li5  1  0.58  0.88  0.25  1.0
  Mg  Mg6  1  0.05  0.76  0.76  1.0
  Mg  Mg7  1  0.0  0.52  0.25  1.0

data_Li3Mg
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   6.09
_cell_length_b   5.02
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   Li3Mg
_chemical_formula_sum   'Li6 Mg2'
_cell_volume   161.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  0.02  0.25  0.39  1.0
  Li  Li1  2  0.45  0.75  0.26  1.0
  Li  Li2  2  0.49  0.25  0.74  1.0
  Mg  Mg3  2  0.02  0.75  0.62  1.0

Li Li Li Li Li Li Mg Mg
Li Li Li Li Li Li Mg Mg 0 6 o o o 1 7 o o o 2 4 o o o 3 5 o o o 