data_MgBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBIr2
_chemical_formula_sum   'Mg1 B1 Ir2'
_cell_volume   54.02
_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
  Mg  Mg3  1  0.5  0.5  0.5  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.5  0.5  0.5  1.0

data_MgBIr2
_symmetry_space_group_name_H-M   Fm-3m
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   225
_chemical_formula_structural   MgBIr2
_chemical_formula_sum   'Mg4 B4 Ir8'
_cell_volume   216.06
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
  49  'x+1/2, y+1/2, z'
  50  '-x+1/2, -y+1/2, -z'
  51  '-y+1/2, x+1/2, z'
  52  'y+1/2, -x+1/2, -z'
  53  '-x+1/2, -y+1/2, z'
  54  'x+1/2, y+1/2, -z'
  55  'y+1/2, -x+1/2, z'
  56  '-y+1/2, x+1/2, -z'
  57  'x+1/2, -y+1/2, -z'
  58  '-x+1/2, y+1/2, z'
  59  '-y+1/2, -x+1/2, -z'
  60  'y+1/2, x+1/2, z'
  61  '-x+1/2, y+1/2, -z'
  62  'x+1/2, -y+1/2, z'
  63  'y+1/2, x+1/2, -z'
  64  '-y+1/2, -x+1/2, z'
  65  'z+1/2, x+1/2, y'
  66  '-z+1/2, -x+1/2, -y'
  67  'z+1/2, -y+1/2, x'
  68  '-z+1/2, y+1/2, -x'
  69  'z+1/2, -x+1/2, -y'
  70  '-z+1/2, x+1/2, y'
  71  'z+1/2, y+1/2, -x'
  72  '-z+1/2, -y+1/2, x'
  73  '-z+1/2, x+1/2, -y'
  74  'z+1/2, -x+1/2, y'
  75  '-z+1/2, -y+1/2, -x'
  76  'z+1/2, y+1/2, x'
  77  '-z+1/2, -x+1/2, y'
  78  'z+1/2, x+1/2, -y'
  79  '-z+1/2, y+1/2, x'
  80  'z+1/2, -y+1/2, -x'
  81  'y+1/2, z+1/2, x'
  82  '-y+1/2, -z+1/2, -x'
  83  'x+1/2, z+1/2, -y'
  84  '-x+1/2, -z+1/2, y'
  85  '-y+1/2, z+1/2, -x'
  86  'y+1/2, -z+1/2, x'
  87  '-x+1/2, z+1/2, y'
  88  'x+1/2, -z+1/2, -y'
  89  '-y+1/2, -z+1/2, x'
  90  'y+1/2, z+1/2, -x'
  91  '-x+1/2, -z+1/2, -y'
  92  'x+1/2, z+1/2, y'
  93  'y+1/2, -z+1/2, -x'
  94  '-y+1/2, z+1/2, x'
  95  'x+1/2, -z+1/2, y'
  96  '-x+1/2, z+1/2, -y'
  97  'x+1/2, y, z+1/2'
  98  '-x+1/2, -y, -z+1/2'
  99  '-y+1/2, x, z+1/2'
  100  'y+1/2, -x, -z+1/2'
  101  '-x+1/2, -y, z+1/2'
  102  'x+1/2, y, -z+1/2'
  103  'y+1/2, -x, z+1/2'
  104  '-y+1/2, x, -z+1/2'
  105  'x+1/2, -y, -z+1/2'
  106  '-x+1/2, y, z+1/2'
  107  '-y+1/2, -x, -z+1/2'
  108  'y+1/2, x, z+1/2'
  109  '-x+1/2, y, -z+1/2'
  110  'x+1/2, -y, z+1/2'
  111  'y+1/2, x, -z+1/2'
  112  '-y+1/2, -x, z+1/2'
  113  'z+1/2, x, y+1/2'
  114  '-z+1/2, -x, -y+1/2'
  115  'z+1/2, -y, x+1/2'
  116  '-z+1/2, y, -x+1/2'
  117  'z+1/2, -x, -y+1/2'
  118  '-z+1/2, x, y+1/2'
  119  'z+1/2, y, -x+1/2'
  120  '-z+1/2, -y, x+1/2'
  121  '-z+1/2, x, -y+1/2'
  122  'z+1/2, -x, y+1/2'
  123  '-z+1/2, -y, -x+1/2'
  124  'z+1/2, y, x+1/2'
  125  '-z+1/2, -x, y+1/2'
  126  'z+1/2, x, -y+1/2'
  127  '-z+1/2, y, x+1/2'
  128  'z+1/2, -y, -x+1/2'
  129  'y+1/2, z, x+1/2'
  130  '-y+1/2, -z, -x+1/2'
  131  'x+1/2, z, -y+1/2'
  132  '-x+1/2, -z, y+1/2'
  133  '-y+1/2, z, -x+1/2'
  134  'y+1/2, -z, x+1/2'
  135  '-x+1/2, z, y+1/2'
  136  'x+1/2, -z, -y+1/2'
  137  '-y+1/2, -z, x+1/2'
  138  'y+1/2, z, -x+1/2'
  139  '-x+1/2, -z, -y+1/2'
  140  'x+1/2, z, y+1/2'
  141  'y+1/2, -z, -x+1/2'
  142  '-y+1/2, z, x+1/2'
  143  'x+1/2, -z, y+1/2'
  144  '-x+1/2, z, -y+1/2'
  145  'x, y+1/2, z+1/2'
  146  '-x, -y+1/2, -z+1/2'
  147  '-y, x+1/2, z+1/2'
  148  'y, -x+1/2, -z+1/2'
  149  '-x, -y+1/2, z+1/2'
  150  'x, y+1/2, -z+1/2'
  151  'y, -x+1/2, z+1/2'
  152  '-y, x+1/2, -z+1/2'
  153  'x, -y+1/2, -z+1/2'
  154  '-x, y+1/2, z+1/2'
  155  '-y, -x+1/2, -z+1/2'
  156  'y, x+1/2, z+1/2'
  157  '-x, y+1/2, -z+1/2'
  158  'x, -y+1/2, z+1/2'
  159  'y, x+1/2, -z+1/2'
  160  '-y, -x+1/2, z+1/2'
  161  'z, x+1/2, y+1/2'
  162  '-z, -x+1/2, -y+1/2'
  163  'z, -y+1/2, x+1/2'
  164  '-z, y+1/2, -x+1/2'
  165  'z, -x+1/2, -y+1/2'
  166  '-z, x+1/2, y+1/2'
  167  'z, y+1/2, -x+1/2'
  168  '-z, -y+1/2, x+1/2'
  169  '-z, x+1/2, -y+1/2'
  170  'z, -x+1/2, y+1/2'
  171  '-z, -y+1/2, -x+1/2'
  172  'z, y+1/2, x+1/2'
  173  '-z, -x+1/2, y+1/2'
  174  'z, x+1/2, -y+1/2'
  175  '-z, y+1/2, x+1/2'
  176  'z, -y+1/2, -x+1/2'
  177  'y, z+1/2, x+1/2'
  178  '-y, -z+1/2, -x+1/2'
  179  'x, z+1/2, -y+1/2'
  180  '-x, -z+1/2, y+1/2'
  181  '-y, z+1/2, -x+1/2'
  182  'y, -z+1/2, x+1/2'
  183  '-x, z+1/2, y+1/2'
  184  'x, -z+1/2, -y+1/2'
  185  '-y, -z+1/2, x+1/2'
  186  'y, z+1/2, -x+1/2'
  187  '-x, -z+1/2, -y+1/2'
  188  'x, z+1/2, y+1/2'
  189  'y, -z+1/2, -x+1/2'
  190  '-y, z+1/2, x+1/2'
  191  'x, -z+1/2, y+1/2'
  192  '-x, z+1/2, -y+1/2'
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  4  0.0  0.0  0.0  1.0
  B  B1  4  0.0  0.0  0.5  1.0
  Ir  Ir2  4  0.0  0.0  0.0  1.0
  Ir  Ir3  4  0.0  0.0  0.5  1.0

Mg B Ir Ir 0 3 o o o 1 2 o o o 
MgIr2B crystallizes in the cubic Fm-3m space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to five Ir(1,1,1) and four B(1,1,1) atoms to form distorted MgB4Ir5 octahedra that share corners with three Mg(1,1)B4Ir5 octahedra; corners with six Ir(2,2,2)B6Ir2 octahedra; edges with six Mg(1,1,1)B4Ir5 octahedra; edges with eight Ir(2,2,2)B6Ir2 octahedra; faces with three Ir(2,2)B6Ir2 octahedra; and faces with seven Mg(1,1,1)B5Ir6 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Mg(1)-Ir(1,1,1) bond lengths are 3.00 Å. All Mg(1)-B(1,1,1) bond lengths are 3.00 Å. In the second Mg site, Mg(1) is bonded to six Ir(1,1,1) and five B(1,1,1) atoms to form distorted MgB5Ir6 octahedra that share corners with two equivalent Mg(1)B5Ir6 octahedra; corners with seven Ir(2,2)B6Ir2 octahedra; edges with five Ir(2,2)B3Ir4 octahedra; edges with six Mg(1,1)B4Ir5 octahedra; faces with seven Ir(2,2,2)B6Ir2 octahedra; and faces with ten Mg(1,1,1)B4Ir5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Mg(1)-Ir(1,1,1) bond lengths are 3.00 Å. All Mg(1)-B(1,1,1) bond lengths are 3.00 Å. In the third Mg site, Mg(1) is bonded to six Ir(1,1,1) and four B(1,1) atoms to form distorted MgB4Ir6 octahedra that share corners with three Mg(1,1)B4Ir5 octahedra; corners with eleven Ir(2,2,2)B6Ir2 octahedra; edges with six Mg(1,1)B4Ir5 octahedra; edges with six Ir(2,2)B6Ir2 octahedra; faces with two Ir(2,2)B6Ir2 octahedra; and faces with nine Mg(1,1,1)B4Ir5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Mg(1)-Ir(1,1,1) bond lengths are 3.00 Å. All Mg(1)-B(1,1) bond lengths are 3.00 Å. In the fourth Mg site, Mg(1) is bonded to six Ir(1,1,1) and six B(1,1,1) atoms to form distorted MgB6Ir6 octahedra that share corners with six equivalent Ir(2)B2Ir4 octahedra; edges with six equivalent Mg(1)B6Ir6 octahedra; edges with eight Ir(2,2,2)B6Ir2 octahedra; faces with five Ir(2,2,2)B6Ir2 octahedra; and faces with twelve Mg(1,1,1)B4Ir5 octahedra. The corner-sharing octahedra are not tilted. All Mg(1)-Ir(1,1,1) bond lengths are 3.00 Å. All Mg(1)-B(1,1,1) bond lengths are 3.00 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted linear geometry to five Mg(1,1,1) and three Ir(2,2) atoms. All Ir(1)-Ir(2,2) bond lengths are 3.00 Å. In the second Ir site, Ir(2) is bonded to two Ir(1,1) and six B(1,1,1) atoms to form IrB6Ir2 octahedra that share corners with six Mg(1,1,1)B4Ir5 octahedra; corners with twelve Ir(2,2,2,2)B6Ir2 octahedra; edges with four Ir(2,2)B3Ir4 octahedra; edges with five Mg(1,1,1)B4Ir5 octahedra;  a faceface with one Ir(2)B3Ir5 octahedra; and faces with six Mg(1,1,1,1)B4Ir5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. The Ir(2)-Ir(1) bond length is 3.00 Å. All Ir(2)-B(1,1,1) bond lengths are 3.00 Å. In the third Ir site, Ir(1) is bonded to six Mg(1,1,1) and four Ir(2,2) atoms to form distorted IrMg6Ir4 square pyramids that share corners with seven B(1,1)Mg5Ir3 octahedra; corners with two equivalent Ir(1)Mg6Ir4 square pyramids; edges with six B(1,1,1)Mg5Ir3 octahedra; edges with six Ir(1,1)Mg6Ir4 square pyramids; faces with four equivalent Ir(1)Mg6Ir4 octahedra; faces with six B(1,1,1,1)Mg5Ir3 octahedra; and faces with two equivalent Ir(1)Mg6Ir4 square pyramids. The corner-sharing octahedral tilt angles range from 0-90°. All Ir(1)-Ir(2,2) bond lengths are 3.00 Å. In the fourth Ir site, Ir(2) is bonded to four Ir(1,1) and three B(1,1) atoms to form IrB3Ir4 octahedra that share corners with eleven Mg(1,1,1)B4Ir5 octahedra; corners with twelve Ir(2,2,2,2)B6Ir2 octahedra; edges with three Mg(1,1)B5Ir6 octahedra; edges with six Ir(2,2,2)B6Ir2 octahedra; and faces with five Mg(1,1,1)B4Ir5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Both Ir(2)-Ir(1) bond lengths are 3.00 Å. All Ir(2)-B(1,1) bond lengths are 3.00 Å. In the fifth Ir site, Ir(1) is bonded to six Mg(1,1,1) and four Ir(2,2,2) atoms to form distorted IrMg6Ir4 square pyramids that share corners with four B(1,1)Mg5Ir3 octahedra; corners with four equivalent Ir(1)Mg6Ir4 square pyramids; edges with two equivalent Ir(1)Mg6Ir4 octahedra; edges with seven B(1,1,1,1)Mg5Ir3 octahedra; edges with four Ir(1,1)Mg6Ir4 square pyramids; faces with two equivalent Ir(1)Mg6Ir4 octahedra; faces with seven B(1,1,1,1)Mg5Ir3 octahedra; and faces with two equivalent Ir(1)Mg6Ir4 square pyramids. The corner-sharing octahedral tilt angles range from 0-90°. All Ir(1)-Ir(2,2) bond lengths are 3.00 Å. In the sixth Ir site, Ir(2) is bonded to five Ir(1,1,1) and three B(1,1) atoms to form IrB3Ir5 octahedra that share corners with six equivalent Mg(1)B4Ir6 octahedra; corners with seven Ir(2,2,2,2)B6Ir2 octahedra; edges with seven Ir(2,2,2,2)B6Ir2 octahedra; edges with eight Mg(1,1)B4Ir5 octahedra;  a faceface with one Ir(2)B6Ir2 octahedra; and faces with five Mg(1,1)B4Ir6 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. The Ir(2)-Ir(1) bond length is 3.00 Å. All Ir(2)-B(1,1) bond lengths are 3.00 Å. In the seventh Ir site, Ir(1) is bonded to six Mg(1,1,1) and four Ir(2,2,2) atoms to form IrMg6Ir4 octahedra that share corners with four equivalent Ir(1)Mg6Ir4 octahedra; corners with four equivalent B(1)Mg6Ir2 octahedra; edges with two equivalent Ir(1)Mg6Ir4 octahedra; edges with eleven B(1,1,1,1)Mg5Ir3 octahedra; edges with two equivalent Ir(1)Mg6Ir4 square pyramids; faces with four B(1,1,1)Mg5Ir3 octahedra; and faces with six Ir(1,1)Mg6Ir4 square pyramids. The corner-sharing octahedra are not tilted. The Ir(1)-Ir(2) bond length is 3.00 Å. In the eighth Ir site, Ir(2) is bonded to four Ir(1,1,1) and two B(1,1) atoms to form IrB2Ir4 octahedra that share corners with seven Mg(1,1)B4Ir5 octahedra; corners with nine Ir(2,2,2,2)B6Ir2 octahedra; edges with three Ir(2,2)B3Ir4 octahedra; edges with eleven Mg(1,1,1)B4Ir5 octahedra; and  a faceface with one Mg(1)B6Ir6 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Both Ir(2)-B(1,1) bond lengths are 3.00 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded to five Mg(1,1,1) and three Ir(2,2) atoms to form distorted BMg5Ir3 octahedra that share corners with nine B(1,1)Mg5Ir3 octahedra; corners with four Ir(1,1)Mg6Ir4 square pyramids; edges with three equivalent Ir(1)Mg6Ir4 octahedra; edges with six B(1,1,1)Mg6Ir2 octahedra; edges with four Ir(1,1)Mg6Ir4 square pyramids;  a faceface with one Ir(1)Mg6Ir4 octahedra; faces with three B(1,1)Mg6Ir2 octahedra; and faces with two Ir(1,1)Mg6Ir4 square pyramids. The corner-sharing octahedral tilt angles range from 0-90°. In the second B site, B(1) is bonded to six Mg(1,1,1) and two Ir(2,2) atoms to form BMg6Ir2 octahedra that share corners with four equivalent Ir(1)Mg6Ir4 octahedra; corners with ten B(1,1,1)Mg5Ir3 octahedra; edges with two equivalent Ir(1)Mg6Ir4 octahedra; edges with seven B(1,1,1)Mg5Ir3 octahedra; edges with three Ir(1,1)Mg6Ir4 square pyramids;  a faceface with one Ir(1)Mg6Ir4 octahedra;  a faceface with one B(1)Mg5Ir3 octahedra; and faces with five Ir(1,1)Mg6Ir4 square pyramids. The corner-sharing octahedral tilt angles range from 0-90°. In the third B site, B(1) is bonded to three Mg(1,1) and six Ir(2,2,2) atoms to form distorted BMg3Ir6 octahedra that share corners with nine B(1,1,1)Mg5Ir3 octahedra;  a cornercorner with one Ir(1)Mg6Ir4 square pyramid; edges with two equivalent Ir(1)Mg6Ir4 octahedra; edges with seven B(1,1,1,1)Mg5Ir3 octahedra; edges with four Ir(1,1)Mg6Ir4 square pyramids; faces with two equivalent Ir(1)Mg6Ir4 octahedra; faces with two equivalent B(1)Mg5Ir3 octahedra; and faces with three Ir(1,1)Mg6Ir4 square pyramids. The corner-sharing octahedral tilt angles range from 0-90°. In the fourth B site, B(1) is bonded to five Mg(1,1,1) and three Ir(2,2) atoms to form distorted BMg5Ir3 octahedra that share corners with four B(1,1)Mg6Ir2 octahedra; corners with six equivalent Ir(1)Mg6Ir4 square pyramids; edges with four equivalent Ir(1)Mg6Ir4 octahedra; edges with eight B(1,1,1,1)Mg5Ir3 octahedra; edges with two equivalent Ir(1)Mg6Ir4 square pyramids; faces with four B(1,1)Mg5Ir3 octahedra; and faces with three Ir(1,1)Mg6Ir4 square pyramids. The corner-sharing octahedral tilt angles range from 0-90°.