data_MgTi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   145.95
_cell_angle_beta   130.03
_cell_angle_gamma   61.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ir
_chemical_formula_sum   'Mg1 Ti2 Ir1'
_cell_volume   66.26
_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  0.78  1.0
  Ti  Ti2  1  0.58  0.0  0.06  1.0
  Ti  Ti3  1  0.0  0.0  0.5  1.0
  Ir  Ir0  1  0.58  0.0  0.52  1.0

data_MgTi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.55
_cell_length_c   5.38
_cell_angle_alpha   114.99
_cell_angle_beta   107.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Ir
_chemical_formula_sum   'Mg1 Ti2 Ir1'
_cell_volume   66.26
_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  0.78  0.78  1.0
  Ti  Ti1  1  0.0  0.06  0.49  1.0
  Ti  Ti2  1  0.0  0.5  0.5  1.0
  Ir  Ir3  1  0.0  0.52  0.95  1.0

Mg Ti Ti Ir
Mg Ti Ti Ir 0 3 - o o 0 2 o o o 0 1 o o + 1 2 + o o 