data_LiMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   10.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg3
_chemical_formula_sum   'Li4 Mg12'
_cell_volume   350.87
_cell_formula_units_Z   4
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  0.0  1.0
  Li  Li1  1  0.0  0.0  0.09  1.0
  Li  Li2  1  0.0  0.64  0.54  1.0
  Li  Li3  1  0.15  0.82  0.63  1.0
  Mg  Mg4  1  0.42  0.73  0.0  1.0
  Mg  Mg5  1  0.42  0.73  0.09  1.0
  Mg  Mg6  1  0.0  0.8  0.63  1.0
  Mg  Mg7  1  0.41  0.56  0.63  1.0
  Mg  Mg8  1  0.56  0.9  0.54  1.0
  Mg  Mg9  1  0.15  0.0  0.0  1.0
  Mg  Mg10  1  0.15  0.0  0.09  1.0
  Mg  Mg11  1  0.58  0.73  0.0  1.0
  Mg  Mg12  1  0.58  0.73  0.09  1.0
  Mg  Mg13  1  0.59  0.56  0.63  1.0
  Mg  Mg14  1  0.75  0.9  0.54  1.0
  Mg  Mg15  1  0.15  0.66  0.54  1.0

data_LiMg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   10.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg3
_chemical_formula_sum   'Li4 Mg12'
_cell_volume   350.87
_cell_formula_units_Z   4
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  0.0  1.0
  Li  Li1  1  0.0  0.0  0.09  1.0
  Li  Li2  1  0.0  0.64  0.54  1.0
  Li  Li3  1  0.15  0.82  0.63  1.0
  Mg  Mg4  1  0.0  0.8  0.63  1.0
  Mg  Mg5  1  0.15  0.0  0.0  1.0
  Mg  Mg6  1  0.15  0.0  0.09  1.0
  Mg  Mg7  1  0.15  0.66  0.54  1.0
  Mg  Mg8  1  0.41  0.56  0.63  1.0
  Mg  Mg9  1  0.42  0.73  0.0  1.0
  Mg  Mg10  1  0.42  0.73  0.09  1.0
  Mg  Mg11  1  0.56  0.9  0.54  1.0
  Mg  Mg12  1  0.58  0.73  0.0  1.0
  Mg  Mg13  1  0.58  0.73  0.09  1.0
  Mg  Mg14  1  0.59  0.56  0.63  1.0
  Mg  Mg15  1  0.75  0.9  0.54  1.0

Li Li Li Li Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg
Li Li Li Li Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 0 1 o o o 0 9 o o o 1 10 o o o 2 15 o o o 3 6 o o o 4 11 o o o 4 5 o o o 5 12 o o o 7 13 o o o 8 14 o o o 9 10 o o o 11 12 o o o 