data_MgCo6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   10.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo6Ir
_chemical_formula_sum   'Mg4 Co24 Ir4'
_cell_volume   385.58
_cell_formula_units_Z   4
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  Mg28  1  0.63  0.41  0.0  1.0
  Mg  Mg29  1  0.63  0.59  0.0  1.0
  Mg  Mg30  1  0.0  0.0  0.7  1.0
  Mg  Mg31  1  0.0  0.0  0.59  1.0
  Co  Co0  1  0.63  0.45  0.69  1.0
  Co  Co1  1  0.83  0.72  1.0  1.0
  Co  Co2  1  0.43  0.28  1.0  1.0
  Co  Co3  1  0.63  0.55  0.69  1.0
  Co  Co4  1  0.43  0.72  1.0  1.0
  Co  Co5  1  0.83  0.28  1.0  1.0
  Co  Co6  1  0.0  0.0  0.15  1.0
  Co  Co7  1  0.41  0.3  0.41  1.0
  Co  Co8  1  0.41  0.7  0.41  1.0
  Co  Co9  1  0.63  0.45  0.61  1.0
  Co  Co10  1  0.85  0.7  0.88  1.0
  Co  Co11  1  0.41  0.3  0.88  1.0
  Co  Co12  1  0.63  0.55  0.61  1.0
  Co  Co13  1  0.41  0.7  0.88  1.0
  Co  Co14  1  0.85  0.3  0.88  1.0
  Co  Co15  1  0.0  0.0  0.0  1.0
  Co  Co16  1  0.43  0.28  0.3  1.0
  Co  Co17  1  0.43  0.72  0.3  1.0
  Co  Co18  1  0.63  0.0  0.15  1.0
  Co  Co19  1  0.85  0.3  0.41  1.0
  Co  Co20  1  0.85  0.7  0.41  1.0
  Co  Co21  1  0.63  0.0  0.0  1.0
  Co  Co22  1  0.83  0.28  0.3  1.0
  Co  Co23  1  0.83  0.72  0.3  1.0
  Ir  Ir24  1  0.63  0.35  0.15  1.0
  Ir  Ir25  1  0.63  0.65  0.15  1.0
  Ir  Ir26  1  0.63  0.0  0.77  1.0
  Ir  Ir27  1  0.63  0.0  0.53  1.0

data_MgCo6Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   10.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo6Ir
_chemical_formula_sum   'Mg4 Co24 Ir4'
_cell_volume   385.58
_cell_formula_units_Z   4
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  0.59  1.0
  Mg  Mg1  1  0.0  0.0  0.7  1.0
  Mg  Mg2  1  0.63  0.41  0.0  1.0
  Mg  Mg3  1  0.63  0.59  0.0  1.0
  Co  Co4  1  0.0  0.0  0.0  1.0
  Co  Co5  1  0.0  0.0  0.15  1.0
  Co  Co6  1  0.41  0.3  0.41  1.0
  Co  Co7  1  0.41  0.3  0.88  1.0
  Co  Co8  1  0.41  0.7  0.41  1.0
  Co  Co9  1  0.41  0.7  0.88  1.0
  Co  Co10  1  0.43  0.28  0.3  1.0
  Co  Co11  1  0.43  0.28  1.0  1.0
  Co  Co12  1  0.43  0.72  0.3  1.0
  Co  Co13  1  0.43  0.72  1.0  1.0
  Co  Co14  1  0.63  0.0  0.0  1.0
  Co  Co15  1  0.63  0.0  0.15  1.0
  Co  Co16  1  0.63  0.45  0.61  1.0
  Co  Co17  1  0.63  0.45  0.69  1.0
  Co  Co18  1  0.63  0.55  0.61  1.0
  Co  Co19  1  0.63  0.55  0.69  1.0
  Co  Co20  1  0.83  0.28  0.3  1.0
  Co  Co21  1  0.83  0.28  1.0  1.0
  Co  Co22  1  0.83  0.72  0.3  1.0
  Co  Co23  1  0.83  0.72  1.0  1.0
  Co  Co24  1  0.85  0.3  0.41  1.0
  Co  Co25  1  0.85  0.3  0.88  1.0
  Co  Co26  1  0.85  0.7  0.41  1.0
  Co  Co27  1  0.85  0.7  0.88  1.0
  Ir  Ir28  1  0.63  0.0  0.53  1.0
  Ir  Ir29  1  0.63  0.0  0.77  1.0
  Ir  Ir30  1  0.63  0.35  0.15  1.0
  Ir  Ir31  1  0.63  0.65  0.15  1.0

Mg Mg Mg Mg Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Ir Ir Ir Ir
MgIrCo6 crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to one Mg(2), one Ir(1), one Co(3), and one Co(6) atom. The Mg(1)-Mg(2) bond length is 1.09 Å. The Mg(1)-Ir(1) bond length is 1.57 Å. The Mg(1)-Co(3) bond length is 1.27 Å. The Mg(1)-Co(6) bond length is 1.76 Å. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to one Mg(1), one Ir(2), one Co(14), one Co(2), and one Co(5) atom. The Mg(2)-Ir(2) bond length is 1.57 Å. The Mg(2)-Co(14) bond length is 2.15 Å. The Mg(2)-Co(2) bond length is 1.27 Å. The Mg(2)-Co(5) bond length is 1.76 Å. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to one Mg(4), one Ir(3), one Co(11), one Co(12), one Co(15), one Co(16), and one Co(4) atom. The Mg(3)-Mg(4) bond length is 1.12 Å. The Mg(3)-Ir(3) bond length is 2.42 Å. The Mg(3)-Co(11) bond length is 2.60 Å. The Mg(3)-Co(12) bond length is 3.22 Å. The Mg(3)-Co(15) bond length is 3.02 Å. The Mg(3)-Co(16) bond length is 3.06 Å. The Mg(3)-Co(4) bond length is 3.03 Å. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Mg(3), one Ir(4), one Co(13), one Co(20), one Co(21), and one Co(8) atom. The Mg(4)-Ir(4) bond length is 2.42 Å. The Mg(4)-Co(13) bond length is 3.03 Å. The Mg(4)-Co(20) bond length is 3.02 Å. The Mg(4)-Co(21) bond length is 2.60 Å. The Mg(4)-Co(8) bond length is 3.22 Å. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 1-coordinate geometry to one Mg(1), one Co(17), one Co(19), and one Co(23) atom. The Ir(1)-Co(17) bond length is 1.96 Å. The Ir(1)-Co(19) bond length is 2.24 Å. The Ir(1)-Co(23) bond length is 2.17 Å. In the second Ir site, Ir(2) is bonded in a 1-coordinate geometry to one Mg(2), one Co(18), one Co(19), one Co(24), and one Co(5) atom. The Ir(2)-Co(18) bond length is 2.17 Å. The Ir(2)-Co(19) bond length is 2.24 Å. The Ir(2)-Co(24) bond length is 1.96 Å. The Ir(2)-Co(5) bond length is 2.17 Å. In the third Ir site, Ir(3) is bonded in a 4-coordinate geometry to one Mg(3), one Co(14), one Co(15), and one Co(22) atom. The Ir(3)-Co(14) bond length is 2.29 Å. The Ir(3)-Co(15) bond length is 2.29 Å. The Ir(3)-Co(22) bond length is 2.40 Å. In the fourth Ir site, Ir(4) is bonded in a 3-coordinate geometry to one Mg(4), one Co(20), and one Co(9) atom. The Ir(4)-Co(20) bond length is 2.29 Å. The Ir(4)-Co(9) bond length is 2.29 Å. There are twenty-four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Co(4) atom. The Co(1)-Co(4) bond length is 0.58 Å. In the second Co site, Co(2) is bonded in a distorted single-bond geometry to one Mg(2), one Co(11), and one Co(16) atom. The Co(2)-Co(11) bond length is 1.21 Å. The Co(2)-Co(16) bond length is 1.71 Å. In the third Co site, Co(3) is bonded in a distorted single-bond geometry to one Mg(1) and one Co(12) atom. The Co(3)-Co(12) bond length is 1.21 Å. In the fourth Co site, Co(4) is bonded in a distorted L-shaped geometry to one Mg(3), one Co(1), and one Co(13) atom. The Co(4)-Co(13) bond length is 0.79 Å. In the fifth Co site, Co(5) is bonded in a 4-coordinate geometry to one Mg(2), one Ir(2), one Co(14), and one Co(22) atom. The Co(5)-Co(14) bond length is 1.19 Å. The Co(5)-Co(22) bond length is 1.78 Å. In the sixth Co site, Co(6) is bonded in a 2-coordinate geometry to one Mg(1), one Co(15), and one Co(22) atom. The Co(6)-Co(15) bond length is 1.19 Å. The Co(6)-Co(22) bond length is 1.78 Å. In the seventh Co site, Co(7) is bonded in a distorted single-bond geometry to one Co(16) atom. The Co(7)-Co(16) bond length is 1.53 Å. In the eighth Co site, Co(8) is bonded in a distorted single-bond geometry to one Mg(4) and one Co(17) atom. The Co(8)-Co(17) bond length is 1.21 Å. In the ninth Co site, Co(9) is bonded in a distorted bent 120 degrees geometry to one Ir(4) and one Co(18) atom. The Co(9)-Co(18) bond length is 1.19 Å. In the tenth Co site, Co(10) is bonded in a distorted single-bond geometry to one Co(13) atom. The Co(10)-Co(13) bond length is 0.58 Å. In the eleventh Co site, Co(11) is bonded in a 1-coordinate geometry to one Mg(3) and one Co(2) atom. In the twelfth Co site, Co(12) is bonded in a 1-coordinate geometry to one Mg(3) and one Co(3) atom. In the thirteenth Co site, Co(13) is bonded in a distorted L-shaped geometry to one Mg(4), one Co(10), and one Co(4) atom. In the fourteenth Co site, Co(14) is bonded in a 3-coordinate geometry to one Mg(2), one Ir(3), and one Co(5) atom. In the fifteenth Co site, Co(15) is bonded in a 2-coordinate geometry to one Mg(3), one Ir(3), and one Co(6) atom. In the sixteenth Co site, Co(16) is bonded in a distorted L-shaped geometry to one Mg(3), one Co(2), and one Co(7) atom. In the seventeenth Co site, Co(17) is bonded in a bent 150 degrees geometry to one Ir(1) and one Co(8) atom. In the eighteenth Co site, Co(18) is bonded in a 2-coordinate geometry to one Ir(2) and one Co(9) atom. In the nineteenth Co site, Co(19) is bonded in a 3-coordinate geometry to one Ir(1), one Ir(2), and one Co(22) atom. The Co(19)-Co(22) bond length is 1.53 Å. In the twentieth Co site, Co(20) is bonded in a distorted bent 120 degrees geometry to one Mg(4), one Ir(4), and one Co(23) atom. The Co(20)-Co(23) bond length is 1.19 Å. In the twenty-first Co site, Co(21) is bonded in a 2-coordinate geometry to one Mg(4) and one Co(24) atom. The Co(21)-Co(24) bond length is 1.21 Å. In the twenty-second Co site, Co(22) is bonded in a 4-coordinate geometry to one Ir(3), one Co(19), one Co(5), and one Co(6) atom. In the twenty-third Co site, Co(23) is bonded in a 2-coordinate geometry to one Ir(1) and one Co(20) atom. In the twenty-fourth Co site, Co(24) is bonded in a distorted bent 150 degrees geometry to one Ir(2) and one Co(21) atom.