data_MgIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIr3
_chemical_formula_sum   'Mg1 Ir3'
_cell_volume   60.76
_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  Ir0  1  0.39  0.0  0.28  1.0
  Ir  Ir1  1  0.39  0.0  0.94  1.0
  Ir  Ir2  1  0.0  0.0  0.61  1.0

data_MgIr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.75
_cell_length_b   4.79
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgIr3
_chemical_formula_sum   'Mg2 Ir6'
_cell_volume   121.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.61  1.0
  Ir  Ir2  2  0.39  0.0  0.28  1.0
  Ir  Ir3  2  0.39  0.0  0.94  1.0

Mg Ir Ir Ir
Mg Ir Ir Ir 0 2 o o - 0 1 o o o 0 1 - o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 o o o 1 2 o o - 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o 
MgIr3 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 2-coordinate geometry to one Ir(1) and two equivalent Ir(2) atoms. The Mg(1)-Ir(1) bond length is 2.82 Å. There is one shorter (1.22 Å) and one longer (1.79 Å) Mg(1)-Ir(2) bond length. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 1-coordinate geometry to one Mg(1) and two equivalent Ir(3) atoms. There is one shorter (3.19 Å) and one longer (3.45 Å) Ir(1)-Ir(3) bond length. In the second Ir site, Ir(2) is bonded in a 2-coordinate geometry to two equivalent Mg(1) and two equivalent Ir(3) atoms. There is one shorter (3.19 Å) and one longer (3.45 Å) Ir(2)-Ir(3) bond length. In the third Ir site, Ir(3) is bonded in a 10-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), and six equivalent Ir(3) atoms. There are four shorter (2.75 Å) and two longer (2.77 Å) Ir(3)-Ir(3) bond lengths.