data_MgTi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   145.29
_cell_angle_beta   129.28
_cell_angle_gamma   62.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ir
_chemical_formula_sum   'Mg1 Ti2 Ir1'
_cell_volume   66.65
_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  0.0  1.0
  Ti  Ti2  1  0.0  0.29  0.02  1.0
  Ti  Ti3  1  0.6  0.0  0.54  1.0
  Ir  Ir0  1  0.0  0.0  0.56  1.0

data_MgTi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.58
_cell_length_c   5.35
_cell_angle_alpha   115.36
_cell_angle_beta   107.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ir
_chemical_formula_sum   'Mg1 Ti2 Ir1'
_cell_volume   66.65
_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
  Ti  Ti1  1  0.0  0.54  0.94  1.0
  Ti  Ti2  1  0.71  0.73  0.73  1.0
  Ir  Ir3  1  0.0  0.56  0.56  1.0

Mg Ti Ti Ir
Mg Ti Ti Ir 0 1 o o o 0 2 - o - 1 3 o o - 1 2 - o - 2 3 + o o 
MgTi2Ir crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted single-bond geometry to one Ti(1) and two equivalent Ti(2) atoms. The Mg(1)-Ti(1) bond length is 1.45 Å. There is one shorter (2.00 Å) and one longer (2.61 Å) Mg(1)-Ti(2) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(2), and two equivalent Ir(1) atoms. The Ti(1)-Ti(2) bond length is 1.78 Å. There is one shorter (1.49 Å) and one longer (2.17 Å) Ti(1)-Ir(1) bond length. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ti(1), and two equivalent Ir(1) atoms. There is one shorter (2.09 Å) and one longer (3.26 Å) Ti(2)-Ir(1) bond length. Ir(1) is bonded in a 1-coordinate geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms.