data_Li3Mg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mg5
_chemical_formula_sum   'Li3 Mg5'
_cell_volume   165.6
_cell_formula_units_Z   1
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  0.55  0.31  0.41  1.0
  Li  Li2  1  0.55  0.69  0.41  1.0
  Mg  Mg3  1  0.55  0.0  0.0  1.0
  Mg  Mg4  1  0.77  0.57  0.0  1.0
  Mg  Mg5  1  0.77  0.43  0.0  1.0
  Mg  Mg6  1  0.46  0.0  0.41  1.0
  Mg  Mg7  1  0.63  0.0  0.41  1.0

data_Li3Mg5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   107.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mg5
_chemical_formula_sum   'Li3 Mg5'
_cell_volume   165.6
_cell_formula_units_Z   1
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  0.41  0.55  0.31  1.0
  Li  Li2  1  0.41  0.55  0.69  1.0
  Mg  Mg3  1  0.0  0.55  0.0  1.0
  Mg  Mg4  1  0.0  0.77  0.57  1.0
  Mg  Mg5  1  0.0  0.77  0.43  1.0
  Mg  Mg6  1  0.41  0.46  0.0  1.0
  Mg  Mg7  1  0.41  0.63  0.0  1.0

Li Li Li Mg Mg Mg Mg Mg
Li Li Li Mg Mg Mg Mg Mg 0 4 - - o 0 7 - o o 0 3 - o o 0 5 - o o 1 7 o o o 1 6 o o o 2 7 o + o 2 6 o + o 3 6 o o o 3 7 o o o 4 5 o o o 6 7 o o o 
Li3Mg5 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), one Mg(5), and two equivalent Mg(1) atoms. The Li(1)-Mg(2) bond length is 2.51 Å. The Li(1)-Mg(3) bond length is 3.24 Å. The Li(1)-Mg(4) bond length is 3.39 Å. The Li(1)-Mg(5) bond length is 2.95 Å. There is one shorter (2.72 Å) and one longer (3.29 Å) Li(1)-Mg(1) bond length. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Mg(1), one Mg(4), and two equivalent Mg(3) atoms. The Li(2)-Mg(1) bond length is 2.70 Å. The Li(2)-Mg(4) bond length is 1.78 Å. There is one shorter (2.36 Å) and one longer (3.15 Å) Li(2)-Mg(3) bond length. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one Mg(1), one Mg(2), and one Mg(5) atom. The Li(3)-Mg(1) bond length is 2.70 Å. The Li(3)-Mg(2) bond length is 2.59 Å. The Li(3)-Mg(5) bond length is 1.78 Å. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Mg(3), two equivalent Mg(4), and two equivalent Mg(5) atoms. The Mg(1)-Mg(3) bond length is 2.51 Å. There is one shorter (2.02 Å) and one longer (2.90 Å) Mg(1)-Mg(4) bond length. There is one shorter (2.02 Å) and one longer (2.90 Å) Mg(1)-Mg(5) bond length. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one Mg(3) atom. The Mg(2)-Mg(3) bond length is 0.90 Å. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Mg(1), and one Mg(2) atom. In the fourth Mg site, Mg(4) is bonded in a distorted L-shaped geometry to one Li(1), one Li(2), one Mg(5), and two equivalent Mg(1) atoms. The Mg(4)-Mg(5) bond length is 1.03 Å. In the fifth Mg site, Mg(5) is bonded in a distorted L-shaped geometry to one Li(1), one Li(3), one Mg(4), and two equivalent Mg(1) atoms.