data_Li2MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   8.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgSi
_chemical_formula_sum   'Li16 Mg8 Si8'
_cell_volume   504.55
_cell_formula_units_Z   8
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  0.6  0.72  0.72  1.0
  Li  Li1  1  0.72  0.6  0.72  1.0
  Li  Li2  1  0.6  0.6  0.6  1.0
  Li  Li3  1  0.32  0.32  0.9  1.0
  Li  Li4  1  0.16  0.16  0.16  1.0
  Li  Li5  1  0.74  0.32  0.32  1.0
  Li  Li6  1  0.32  0.74  0.32  1.0
  Li  Li7  1  0.92  0.92  0.04  1.0
  Li  Li8  1  0.72  0.72  0.6  1.0
  Li  Li9  1  0.48  0.48  0.48  1.0
  Li  Li10  1  0.32  0.32  0.74  1.0
  Li  Li11  1  0.32  0.9  0.32  1.0
  Li  Li12  1  0.9  0.32  0.32  1.0
  Li  Li13  1  0.04  0.04  0.04  1.0
  Li  Li14  1  0.92  0.04  0.92  1.0
  Li  Li15  1  0.04  0.92  0.92  1.0
  Mg  Mg16  1  0.73  0.73  0.9  1.0
  Mg  Mg17  1  0.73  0.73  0.73  1.0
  Mg  Mg18  1  0.73  0.9  0.9  1.0
  Mg  Mg19  1  0.9  0.73  0.9  1.0
  Mg  Mg20  1  0.73  0.9  0.73  1.0
  Mg  Mg21  1  0.9  0.73  0.73  1.0
  Mg  Mg22  1  0.9  0.9  0.9  1.0
  Mg  Mg23  1  0.9  0.9  0.73  1.0
  Si  Si24  1  0.0  0.0  0.0  1.0
  Si  Si25  1  0.16  0.0  0.16  1.0
  Si  Si26  1  0.0  0.16  0.16  1.0
  Si  Si27  1  0.16  0.16  0.32  1.0
  Si  Si28  1  0.16  0.32  0.16  1.0
  Si  Si29  1  0.32  0.16  0.16  1.0
  Si  Si30  1  0.32  0.32  0.32  1.0
  Si  Si31  1  0.16  0.16  0.0  1.0

data_Li2MgSi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   21.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li2MgSi
_chemical_formula_sum   'Li48 Mg24 Si24'
_cell_volume   1513.64
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.04  0.96  0.04  1.0
  Li  Li1  9  0.05  0.53  0.21  1.0
  Li  Li2  9  0.08  0.04  0.32  1.0
  Li  Li3  9  0.19  0.39  0.49  1.0
  Li  Li4  3  0.0  0.0  0.4  1.0
  Li  Li5  3  0.0  0.0  0.52  1.0
  Li  Li6  3  0.0  0.0  0.84  1.0
  Li  Li7  3  0.0  0.0  0.96  1.0
  Mg  Mg8  9  0.06  0.11  0.21  1.0
  Mg  Mg9  9  0.11  0.06  0.15  1.0
  Mg  Mg10  3  0.0  0.0  0.1  1.0
  Mg  Mg11  3  0.0  0.0  0.27  1.0
  Si  Si12  9  0.05  0.11  0.79  1.0
  Si  Si13  9  0.11  0.05  0.89  1.0
  Si  Si14  3  0.0  0.0  0.0  1.0
  Si  Si15  3  0.0  0.0  0.68  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si
Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si 0 1 o o o 0 8 o o o 0 2 o o o 0 17 o o o 1 8 o o o 1 2 o o o 1 17 o o o 2 8 o o o 3 10 o o o 4 25 o o o 4 26 o o o 4 31 o o o 4 29 o o o 4 28 o o o 4 27 o o o 5 12 o o o 5 9 o o o 6 11 o o o 6 9 o o o 7 15 + o - 7 14 o + - 7 24 + + o 7 22 o o - 8 17 o o o 9 10 o o o 13 24 o o o 14 24 + o + 14 15 + - o 14 22 o - o 15 24 o + + 15 22 - o o 16 21 o o o 16 20 o o o 16 17 o o o 16 19 o o o 16 18 o o o 17 21 o o o 17 20 o o o 18 19 o o o 18 23 o o o 18 20 o o o 18 22 o o o 19 23 o o o 19 21 o o o 19 22 o o o 20 21 o o o 20 23 o o o 21 23 o o o 22 23 o o o 25 26 o o o 25 31 o o o 26 31 o o o 27 29 o o o 27 28 o o o 27 30 o o o 28 29 o o o 28 30 o o o 29 30 o o o 