data_MgIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   150.42
_cell_angle_beta   145.37
_cell_angle_gamma   46.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIrBr2
_chemical_formula_sum   'Mg1 Ir1 Br2'
_cell_volume   99.25
_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  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.51  1.0
  Br  Br0  1  0.0  0.11  0.87  1.0
  Br  Br1  1  0.81  0.0  0.64  1.0

data_MgIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.21
_cell_length_c   7.08
_cell_angle_alpha   107.31
_cell_angle_beta   104.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIrBr2
_chemical_formula_sum   'Mg1 Ir1 Br2'
_cell_volume   99.25
_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  Mg0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.49  0.49  0.49  1.0
  Br  Br2  1  0.13  0.24  0.24  1.0
  Br  Br3  1  0.16  0.36  0.16  1.0

Mg Ir Br Br
Mg Ir Br Br 0 2 o o - 0 3 - o - 1 2 o o o 1 3 - o o 2 3 - o o 
MgIrBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgIrBr2 cluster. Mg(1) is bonded in a 2-coordinate geometry to one Br(1) and one Br(2) atom. The Mg(1)-Br(1) bond length is 1.62 Å. The Mg(1)-Br(2) bond length is 1.60 Å. Ir(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ir(1)-Br(1) bond length is 1.90 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ir(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 0.85 Å. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Mg(1) and one Br(1) atom.