data_MgSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   145.33
_cell_angle_beta   128.86
_cell_angle_gamma   63.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2Ir
_chemical_formula_sum   'Mg1 Si2 Ir1'
_cell_volume   60.36
_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  Mg1  1  0.0  0.0  0.2  1.0
  Si  Si2  1  0.0  0.23  0.2  1.0
  Si  Si3  1  0.0  0.0  0.56  1.0
  Ir  Ir0  1  0.0  0.23  0.24  1.0

data_MgSi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.46
_cell_length_c   5.17
_cell_angle_alpha   115.57
_cell_angle_beta   107.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2Ir
_chemical_formula_sum   'Mg1 Si2 Ir1'
_cell_volume   60.36
_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  0.2  0.2  1.0
  Si  Si1  1  0.0  0.56  0.56  1.0
  Si  Si2  1  0.77  0.97  0.97  1.0
  Ir  Ir3  1  0.77  0.01  0.01  1.0

Mg Si Si Ir
Mg Si Si Ir 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 
MgIrSi2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgIrSi2 cluster. Mg(1) is bonded in a 2-coordinate geometry to one Ir(1) and one Si(2) atom. The Mg(1)-Ir(1) bond length is 1.05 Å. The Mg(1)-Si(2) bond length is 1.84 Å. Ir(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Si(1) atom. The Ir(1)-Si(1) bond length is 0.20 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Ir(1) atom. In the second Si site, Si(2) is bonded in a single-bond geometry to one Mg(1) atom.