data_YTiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   137.57
_cell_angle_beta   137.57
_cell_angle_gamma   61.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiIr2
_chemical_formula_sum   'Y1 Ti1 Ir2'
_cell_volume   71.17
_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
  Y  Y3  1  0.96  0.0  0.32  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.65  1.0
  Ir  Ir1  1  0.0  0.96  0.32  1.0

data_YTiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.41
_cell_angle_alpha   111.22
_cell_angle_beta   111.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiIr2
_chemical_formula_sum   'Y1 Ti1 Ir2'
_cell_volume   71.17
_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
  Y  Y0  1  0.68  0.0  0.63  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.35  0.0  0.35  1.0
  Ir  Ir3  1  0.63  0.96  0.63  1.0

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