data_MgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03
_cell_length_b   7.74
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIr
_chemical_formula_sum   'Mg12 Ir12'
_cell_volume   376.48
_cell_formula_units_Z   12
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  Mg12  1  0.95  0.34  0.35  1.0
  Mg  Mg13  1  0.09  0.4  0.04  1.0
  Mg  Mg14  1  0.09  0.21  0.35  1.0
  Mg  Mg15  1  0.95  0.53  0.04  1.0
  Mg  Mg16  1  0.83  0.89  0.35  1.0
  Mg  Mg17  1  0.21  0.85  0.04  1.0
  Mg  Mg18  1  0.21  0.02  0.35  1.0
  Mg  Mg19  1  0.83  0.72  0.04  1.0
  Mg  Mg20  1  0.37  0.8  0.0  1.0
  Mg  Mg21  1  0.67  0.93  0.69  1.0
  Mg  Mg22  1  0.67  0.93  0.0  1.0
  Mg  Mg23  1  0.37  0.8  0.69  1.0
  Ir  Ir0  1  0.92  0.7  0.35  1.0
  Ir  Ir1  1  0.12  0.04  0.04  1.0
  Ir  Ir2  1  0.12  0.57  0.35  1.0
  Ir  Ir3  1  0.92  0.17  0.04  1.0
  Ir  Ir4  1  0.52  0.32  0.35  1.0
  Ir  Ir5  1  0.52  0.42  0.04  1.0
  Ir  Ir6  1  0.52  0.45  0.35  1.0
  Ir  Ir7  1  0.52  0.29  0.04  1.0
  Ir  Ir8  1  0.98  0.8  0.0  1.0
  Ir  Ir9  1  0.05  0.93  0.69  1.0
  Ir  Ir10  1  0.05  0.93  0.0  1.0
  Ir  Ir11  1  0.98  0.8  0.69  1.0

data_MgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.38
_cell_length_b   7.74
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIr
_chemical_formula_sum   'Mg12 Ir12'
_cell_volume   376.48
_cell_formula_units_Z   12
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  0.2  0.63  1.0
  Mg  Mg1  1  0.0  0.07  0.33  1.0
  Mg  Mg2  1  0.31  0.07  0.33  1.0
  Mg  Mg3  1  0.31  0.2  0.63  1.0
  Mg  Mg4  1  0.65  0.11  0.17  1.0
  Mg  Mg5  1  0.65  0.66  0.05  1.0
  Mg  Mg6  1  0.65  0.79  0.91  1.0
  Mg  Mg7  1  0.65  0.98  0.79  1.0
  Mg  Mg8  1  0.96  0.15  0.79  1.0
  Mg  Mg9  1  0.96  0.28  0.17  1.0
  Mg  Mg10  1  0.96  0.47  0.05  1.0
  Mg  Mg11  1  0.96  0.6  0.91  1.0
  Ir  Ir12  1  0.0  0.2  0.02  1.0
  Ir  Ir13  1  0.0  0.07  0.95  1.0
  Ir  Ir14  1  0.31  0.07  0.95  1.0
  Ir  Ir15  1  0.31  0.2  0.02  1.0
  Ir  Ir16  1  0.65  0.3  0.08  1.0
  Ir  Ir17  1  0.65  0.43  0.88  1.0
  Ir  Ir18  1  0.65  0.55  0.48  1.0
  Ir  Ir19  1  0.65  0.68  0.48  1.0
  Ir  Ir20  1  0.96  0.58  0.48  1.0
  Ir  Ir21  1  0.96  0.71  0.48  1.0
  Ir  Ir22  1  0.96  0.83  0.08  1.0
  Ir  Ir23  1  0.96  0.96  0.88  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir 0 2 + o o 0 14 + o o 0 15 o o o 1 3 - o o 1 14 o o o 1 15 - o o 2 6 o o o 2 15 - o o 3 7 o o o 3 12 o o o 3 14 + o o 4 12 o o o 5 22 o o o 5 13 o + o 5 8 o o o 5 6 o + o 6 13 o o o 7 12 o o o 7 20 o o o 8 11 o o - 9 10 o o + 12 14 + o o 12 20 o o o 12 23 o o o 13 22 o - o 13 15 - o o 15 22 + - o 16 18 o o o 17 19 o o o 20 22 + o o 21 23 - o o 
MgIr crystallizes in the triclinic P1 space group. There are twelve inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to one Mg(3), one Mg(4), one Ir(3), and one Ir(4) atom. The Mg(1)-Mg(3) bond length is 1.62 Å. The Mg(1)-Mg(4) bond length is 2.25 Å. The Mg(1)-Ir(3) bond length is 2.36 Å. The Mg(1)-Ir(4) bond length is 2.11 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Mg(3), one Mg(4), one Ir(3), and one Ir(4) atom. The Mg(2)-Mg(3) bond length is 2.25 Å. The Mg(2)-Mg(4) bond length is 1.62 Å. The Mg(2)-Ir(3) bond length is 2.11 Å. The Mg(2)-Ir(4) bond length is 2.36 Å. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(7), one Ir(10), one Ir(2), one Ir(3), and one Ir(4) atom. The Mg(3)-Mg(7) bond length is 1.82 Å. The Mg(3)-Ir(10) bond length is 2.83 Å. The Mg(3)-Ir(2) bond length is 2.11 Å. The Mg(3)-Ir(3) bond length is 2.80 Å. The Mg(3)-Ir(4) bond length is 2.29 Å. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(8), one Ir(1), one Ir(12), one Ir(3), one Ir(4), and one Ir(9) atom. The Mg(4)-Mg(8) bond length is 1.82 Å. The Mg(4)-Ir(1) bond length is 2.11 Å. The Mg(4)-Ir(12) bond length is 2.83 Å. The Mg(4)-Ir(3) bond length is 2.29 Å. The Mg(4)-Ir(4) bond length is 2.80 Å. The Mg(4)-Ir(9) bond length is 2.14 Å. In the fifth Mg site, Mg(5) is bonded in a distorted single-bond geometry to one Mg(11) and one Ir(1) atom. The Mg(5)-Mg(11) bond length is 2.40 Å. The Mg(5)-Ir(1) bond length is 1.66 Å. In the sixth Mg site, Mg(6) is bonded in a 1-coordinate geometry to one Mg(9), one Ir(11), one Ir(2), and one Ir(3) atom. The Mg(6)-Mg(9) bond length is 1.53 Å. The Mg(6)-Ir(11) bond length is 1.53 Å. The Mg(6)-Ir(2) bond length is 1.66 Å. The Mg(6)-Ir(3) bond length is 2.88 Å. In the seventh Mg site, Mg(7) is bonded in a 2-coordinate geometry to one Mg(3), one Ir(10), and one Ir(2) atom. The Mg(7)-Ir(10) bond length is 2.40 Å. The Mg(7)-Ir(2) bond length is 1.85 Å. In the eighth Mg site, Mg(8) is bonded in a distorted single-bond geometry to one Mg(11), one Mg(4), one Ir(1), and one Ir(9) atom. The Mg(8)-Mg(11) bond length is 2.21 Å. The Mg(8)-Ir(1) bond length is 1.85 Å. The Mg(8)-Ir(9) bond length is 1.53 Å. In the ninth Mg site, Mg(9) is bonded in a 2-coordinate geometry to one Mg(11), one Mg(12), one Mg(6), and one Ir(6) atom. The Mg(9)-Mg(11) bond length is 2.86 Å. The Mg(9)-Mg(12) bond length is 1.66 Å. The Mg(9)-Ir(6) bond length is 3.25 Å. In the tenth Mg site, Mg(10) is bonded in a 1-coordinate geometry to one Mg(11) atom. The Mg(10)-Mg(11) bond length is 1.66 Å. In the eleventh Mg site, Mg(11) is bonded in a 6-coordinate geometry to one Mg(10), one Mg(5), one Mg(8), one Mg(9), one Ir(4), and one Ir(8) atom. The Mg(11)-Ir(4) bond length is 2.92 Å. The Mg(11)-Ir(8) bond length is 3.08 Å. In the twelfth Mg site, Mg(12) is bonded in a distorted single-bond geometry to one Mg(9) atom. There are twelve inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to one Mg(4), one Mg(5), one Mg(8), and one Ir(3) atom. The Ir(1)-Ir(3) bond length is 2.10 Å. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to one Mg(3), one Mg(6), one Mg(7), and one Ir(11) atom. The Ir(2)-Ir(11) bond length is 1.04 Å. In the third Ir site, Ir(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(6), and one Ir(1) atom. In the fourth Ir site, Ir(4) is bonded in a 1-coordinate geometry to one Mg(1), one Mg(11), one Mg(2), one Mg(3), and one Mg(4) atom. In the fifth Ir site, Ir(5) is bonded in a distorted L-shaped geometry to one Ir(7) and one Ir(8) atom. The Ir(5)-Ir(7) bond length is 1.01 Å. The Ir(5)-Ir(8) bond length is 1.67 Å. In the sixth Ir site, Ir(6) is bonded in a 3-coordinate geometry to one Mg(9), one Ir(7), and one Ir(8) atom. The Ir(6)-Ir(7) bond length is 1.67 Å. The Ir(6)-Ir(8) bond length is 1.01 Å. In the seventh Ir site, Ir(7) is bonded in a distorted L-shaped geometry to one Ir(5) and one Ir(6) atom. In the eighth Ir site, Ir(8) is bonded in a distorted T-shaped geometry to one Mg(11), one Ir(5), and one Ir(6) atom. In the ninth Ir site, Ir(9) is bonded in a 1-coordinate geometry to one Mg(4), one Mg(8), and one Ir(11) atom. The Ir(9)-Ir(11) bond length is 1.21 Å. In the tenth Ir site, Ir(10) is bonded in a 3-coordinate geometry to one Mg(3), one Mg(7), one Ir(11), and one Ir(12) atom. The Ir(10)-Ir(11) bond length is 1.66 Å. The Ir(10)-Ir(12) bond length is 1.21 Å. In the eleventh Ir site, Ir(11) is bonded in a 4-coordinate geometry to one Mg(6), one Ir(10), one Ir(2), and one Ir(9) atom. In the twelfth Ir site, Ir(12) is bonded in a 1-coordinate geometry to one Mg(4) and one Ir(10) atom.