data_YTiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   5.28
_cell_angle_alpha   114.15
_cell_angle_beta   114.15
_cell_angle_gamma   58.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiIr2
_chemical_formula_sum   'Y1 Ti1 Ir2'
_cell_volume   75.74
_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  0.58  0.0  0.33  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.07  0.0  0.91  1.0
  Ir  Ir1  1  0.09  0.0  0.75  1.0

data_YTiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.37
_cell_length_c   5.28
_cell_angle_alpha   114.15
_cell_angle_beta   90.0
_cell_angle_gamma   119.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiIr2
_chemical_formula_sum   'Y1 Ti1 Ir2'
_cell_volume   75.74
_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  0.0  0.42  0.67  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.91  0.25  1.0
  Ir  Ir3  1  0.0  0.93  0.09  1.0

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