data_Mg4In5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03
_cell_length_b   9.03
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4In5
_chemical_formula_sum   'Mg8 In10'
_cell_volume   444.09
_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
  Mg  Mg10  1  0.0  0.0  0.15  1.0
  Mg  Mg11  1  0.0  0.0  0.0  1.0
  Mg  Mg12  1  0.65  0.86  0.72  1.0
  Mg  Mg13  1  0.72  0.0  0.72  1.0
  Mg  Mg14  1  0.14  0.96  0.72  1.0
  Mg  Mg15  1  0.86  0.96  0.57  1.0
  Mg  Mg16  1  0.3  0.0  0.57  1.0
  Mg  Mg17  1  0.35  0.86  0.57  1.0
  In  In0  1  0.16  0.48  0.72  1.0
  In  In1  1  0.7  0.0  0.72  1.0
  In  In2  1  0.65  0.34  0.72  1.0
  In  In3  1  0.35  0.34  0.57  1.0
  In  In4  1  0.33  0.0  0.57  1.0
  In  In5  1  0.84  0.48  0.57  1.0
  In  In6  1  0.0  0.21  0.15  1.0
  In  In7  1  0.51  0.61  0.0  1.0
  In  In8  1  0.51  0.61  0.15  1.0
  In  In9  1  0.0  0.21  0.0  1.0

data_Mg4In5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.3
_cell_length_b   9.03
_cell_length_c   9.03
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4In5
_chemical_formula_sum   'Mg8 In10'
_cell_volume   444.09
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.15  0.0  0.0  1.0
  Mg  Mg2  1  0.57  0.3  0.0  1.0
  Mg  Mg3  1  0.57  0.35  0.86  1.0
  Mg  Mg4  1  0.57  0.86  0.96  1.0
  Mg  Mg5  1  0.72  0.14  0.96  1.0
  Mg  Mg6  1  0.72  0.65  0.86  1.0
  Mg  Mg7  1  0.72  0.72  0.0  1.0
  In  In8  1  -0.0  -0.0  0.21  1.0
  In  In9  1  0.0  0.51  0.61  1.0
  In  In10  1  0.15  -0.0  0.21  1.0
  In  In11  1  0.15  0.51  0.61  1.0
  In  In12  1  0.57  0.33  0.0  1.0
  In  In13  1  0.57  0.35  0.34  1.0
  In  In14  1  0.57  0.84  0.48  1.0
  In  In15  1  0.72  0.16  0.48  1.0
  In  In16  1  0.72  0.65  0.34  1.0
  In  In17  1  0.72  0.7  0.0  1.0

Mg Mg Mg Mg Mg Mg Mg Mg In In In In In In In In In In
Mg Mg Mg Mg Mg Mg Mg Mg In In In In In In In In In In 0 1 o o o 2 9 o + o 2 3 o + o 2 5 o o o 3 9 o o o 3 5 o - o 4 12 o + o 4 6 o + o 4 11 o + o 5 9 o + o 6 12 o o o 6 7 o - o 6 11 o o o 7 12 o + o 7 8 o o o 8 17 o o + 8 14 o o + 8 13 - o o 8 11 o o o 8 15 o o + 10 13 o o o 10 11 o o o 11 12 o o o 11 16 o o o 11 15 o o + 14 17 o o o 15 16 o o o 
Mg4In5 crystallizes in the triclinic P1 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted L-shaped geometry to one Mg(2) and one In(7) atom. The Mg(1)-Mg(2) bond length is 0.93 Å. The Mg(1)-In(7) bond length is 1.90 Å. In the second Mg site, Mg(2) is bonded in a distorted L-shaped geometry to one Mg(1) and one In(10) atom. The Mg(2)-In(10) bond length is 1.90 Å. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to one Mg(4), one In(2), and one In(8) atom. The Mg(3)-Mg(4) bond length is 1.09 Å. The Mg(3)-In(2) bond length is 1.11 Å. The Mg(3)-In(8) bond length is 2.66 Å. In the fourth Mg site, Mg(4) is bonded in a single-bond geometry to one Mg(3), one Mg(6), and one In(2) atom. The Mg(4)-Mg(6) bond length is 1.76 Å. The Mg(4)-In(2) bond length is 0.20 Å. In the fifth Mg site, Mg(5) is bonded in a 1-coordinate geometry to one Mg(7) and one In(4) atom. The Mg(5)-Mg(7) bond length is 1.62 Å. The Mg(5)-In(4) bond length is 3.14 Å. In the sixth Mg site, Mg(6) is bonded in a 1-coordinate geometry to one Mg(4) atom. In the seventh Mg site, Mg(7) is bonded in a single-bond geometry to one Mg(5), one In(4), and one In(5) atom. The Mg(7)-In(4) bond length is 2.86 Å. The Mg(7)-In(5) bond length is 0.20 Å. In the eighth Mg site, Mg(8) is bonded in a distorted single-bond geometry to one In(1) and one In(5) atom. The Mg(8)-In(1) bond length is 3.13 Å. The Mg(8)-In(5) bond length is 1.38 Å. There are ten inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to one Mg(8), one In(10), one In(4), one In(6), and one In(8) atom. The In(1)-In(10) bond length is 2.74 Å. The In(1)-In(4) bond length is 2.73 Å. The In(1)-In(6) bond length is 3.08 Å. The In(1)-In(8) bond length is 3.28 Å. In the second In site, In(2) is bonded in a single-bond geometry to one Mg(3) and one Mg(4) atom. In the third In site, In(3) is bonded in a 1-coordinate geometry to one In(4) and one In(6) atom. The In(3)-In(4) bond length is 2.86 Å. The In(3)-In(6) bond length is 1.78 Å. In the fourth In site, In(4) is bonded in a 6-coordinate geometry to one Mg(5), one Mg(7), one In(1), one In(3), one In(8), and one In(9) atom. The In(4)-In(8) bond length is 3.41 Å. The In(4)-In(9) bond length is 3.41 Å. In the fifth In site, In(5) is bonded in a distorted single-bond geometry to one Mg(7) and one Mg(8) atom. In the sixth In site, In(6) is bonded in a distorted bent 120 degrees geometry to one In(1) and one In(3) atom. In the seventh In site, In(7) is bonded in an L-shaped geometry to one Mg(1) and one In(10) atom. The In(7)-In(10) bond length is 0.93 Å. In the eighth In site, In(8) is bonded in a distorted bent 120 degrees geometry to one Mg(3), one In(1), one In(4), and one In(9) atom. The In(8)-In(9) bond length is 0.93 Å. In the ninth In site, In(9) is bonded in a single-bond geometry to one In(4) and one In(8) atom. In the tenth In site, In(10) is bonded in a 2-coordinate geometry to one Mg(2), one In(1), and one In(7) atom.