data_LiMg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Ir
_chemical_formula_sum   'Li1 Mg2 Ir1'
_cell_volume   64.17
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.59  0.61  0.57  1.0
  Mg  Mg3  1  0.59  0.39  0.57  1.0
  Ir  Ir0  1  0.18  0.0  0.0  1.0

data_LiMg2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.15
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiMg2Ir
_chemical_formula_sum   'Li1 Mg2 Ir1'
_cell_volume   64.18
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.57  0.39  0.59  1.0
  Ir  Ir2  1  0.0  0.0  0.18  1.0

Li Mg Mg Ir
LiMg2Ir crystallizes in the monoclinic Pm space group. Li(1) is bonded in a single-bond geometry to four equivalent Mg(1) and one Ir(1) atom. There are two shorter (2.91 Å) and two longer (3.15 Å) Li(1)-Mg(1) bond lengths. The Li(1)-Ir(1) bond length is 0.79 Å. Mg(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mg(1), and two equivalent Ir(1) atoms. The Mg(1)-Mg(1) bond length is 0.96 Å. There is one shorter (2.91 Å) and one longer (3.15 Å) Mg(1)-Ir(1) bond length. Ir(1) is bonded in a single-bond geometry to one Li(1) and four equivalent Mg(1) atoms.