data_MgBIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBIr
_chemical_formula_sum   'Mg6 B6 Ir6'
_cell_volume   230.4
_cell_formula_units_Z   6
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  0.65  0.0  0.74  1.0
  Mg  Mg13  1  0.0  0.0  0.32  1.0
  Mg  Mg14  1  0.32  0.29  0.91  1.0
  Mg  Mg15  1  0.0  0.0  0.0  1.0
  Mg  Mg16  1  0.68  0.29  0.58  1.0
  Mg  Mg17  1  0.0  0.0  0.16  1.0
  B  B0  1  0.16  0.82  0.32  1.0
  B  B1  1  0.49  0.76  0.32  1.0
  B  B2  1  0.65  0.94  0.0  1.0
  B  B3  1  0.0  0.65  0.0  1.0
  B  B4  1  0.14  0.82  0.16  1.0
  B  B5  1  0.51  0.76  0.16  1.0
  Ir  Ir6  1  0.32  0.29  0.17  1.0
  Ir  Ir7  1  0.65  0.0  0.48  1.0
  Ir  Ir8  1  0.68  0.29  0.33  1.0
  Ir  Ir9  1  0.32  0.29  0.16  1.0
  Ir  Ir10  1  0.65  0.0  0.01  1.0
  Ir  Ir11  1  0.68  0.29  0.32  1.0

data_MgBIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBIr
_chemical_formula_sum   'Mg6 B6 Ir6'
_cell_volume   230.4
_cell_formula_units_Z   6
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  0.0  0.0  0.16  1.0
  Mg  Mg2  1  0.0  0.0  0.32  1.0
  Mg  Mg3  1  0.32  0.29  0.91  1.0
  Mg  Mg4  1  0.65  0.0  0.74  1.0
  Mg  Mg5  1  0.68  0.29  0.58  1.0
  B  B6  1  0.0  0.65  0.0  1.0
  B  B7  1  0.14  0.82  0.16  1.0
  B  B8  1  0.16  0.82  0.32  1.0
  B  B9  1  0.49  0.76  0.32  1.0
  B  B10  1  0.51  0.76  0.16  1.0
  B  B11  1  0.65  0.94  0.0  1.0
  Ir  Ir12  1  0.32  0.29  0.16  1.0
  Ir  Ir13  1  0.32  0.29  0.17  1.0
  Ir  Ir14  1  0.65  0.0  0.01  1.0
  Ir  Ir15  1  0.65  0.0  0.48  1.0
  Ir  Ir16  1  0.68  0.29  0.32  1.0
  Ir  Ir17  1  0.68  0.29  0.33  1.0

Mg Mg Mg Mg Mg Mg B B B B B B Ir Ir Ir Ir Ir Ir
MgIrB crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted square co-planar geometry to one Mg(5), one Ir(2), one Ir(5), and one B(3) atom. The Mg(1)-Mg(5) bond length is 2.14 Å. The Mg(1)-Ir(2) bond length is 2.50 Å. The Mg(1)-Ir(5) bond length is 2.50 Å. The Mg(1)-B(3) bond length is 2.46 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one Ir(2), one B(1), and one B(2) atom. The Mg(2)-Ir(2) bond length is 2.37 Å. The Mg(2)-B(1) bond length is 1.54 Å. The Mg(2)-B(2) bond length is 2.34 Å. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to one Mg(4), one Ir(4), and one Ir(5) atom. The Mg(3)-Mg(4) bond length is 1.87 Å. The Mg(3)-Ir(4) bond length is 2.37 Å. The Mg(3)-Ir(5) bond length is 2.99 Å. In the fourth Mg site, Mg(4) is bonded in a 3-coordinate geometry to one Mg(3), one Mg(6), one B(3), and one B(4) atom. The Mg(4)-Mg(6) bond length is 1.54 Å. The Mg(4)-B(3) bond length is 1.73 Å. The Mg(4)-B(4) bond length is 1.87 Å. In the fifth Mg site, Mg(5) is bonded in a 1-coordinate geometry to one Mg(1) and one Ir(2) atom. The Mg(5)-Ir(2) bond length is 1.77 Å. In the sixth Mg site, Mg(6) is bonded in a distorted single-bond geometry to one Mg(4), one B(5), and one B(6) atom. The Mg(6)-B(5) bond length is 1.45 Å. The Mg(6)-B(6) bond length is 2.25 Å. There are six inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to one Ir(4) and one B(6) atom. The Ir(1)-Ir(4) bond length is 0.13 Å. The Ir(1)-B(6) bond length is 2.17 Å. In the second Ir site, Ir(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(2), one Mg(5), one Ir(3), and one B(2) atom. The Ir(2)-Ir(3) bond length is 2.04 Å. The Ir(2)-B(2) bond length is 1.84 Å. In the third Ir site, Ir(3) is bonded in a single-bond geometry to one Ir(2) and one Ir(6) atom. The Ir(3)-Ir(6) bond length is 0.13 Å. In the fourth Ir site, Ir(4) is bonded in a single-bond geometry to one Mg(3), one Ir(1), and one B(6) atom. The Ir(4)-B(6) bond length is 2.17 Å. In the fifth Ir site, Ir(5) is bonded in a single-bond geometry to one Mg(1), one Mg(3), one B(3), and one B(6) atom. The Ir(5)-B(3) bond length is 0.32 Å. The Ir(5)-B(6) bond length is 1.83 Å. In the sixth Ir site, Ir(6) is bonded in a single-bond geometry to one Ir(3) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 1-coordinate geometry to one Mg(2) and one B(2) atom. The B(1)-B(2) bond length is 1.94 Å. In the second B site, B(2) is bonded in a 4-coordinate geometry to one Mg(2), one Ir(2), one B(1), and one B(6) atom. The B(2)-B(6) bond length is 1.54 Å. In the third B site, B(3) is bonded in a single-bond geometry to one Mg(1), one Mg(4), one Ir(5), and one B(6) atom. The B(3)-B(6) bond length is 1.76 Å. In the fourth B site, B(4) is bonded in a 2-coordinate geometry to one Mg(4) and one B(5) atom. The B(4)-B(5) bond length is 1.76 Å. In the fifth B site, B(5) is bonded in a distorted single-bond geometry to one Mg(6), one B(4), and one B(6) atom. The B(5)-B(6) bond length is 2.14 Å. In the sixth B site, B(6) is bonded in a 7-coordinate geometry to one Mg(6), one Ir(1), one Ir(4), one Ir(5), one B(2), one B(3), and one B(5) atom.