data_YTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   110.16
_cell_angle_beta   110.16
_cell_angle_gamma   108.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2
_chemical_formula_sum   'Y2 Ti4'
_cell_volume   132.36
_cell_formula_units_Z   2
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  Y4  1  0.0  0.0  0.63  1.0
  Y  Y5  1  0.0  0.0  0.9  1.0
  Ti  Ti0  1  0.27  0.92  0.0  1.0
  Ti  Ti1  1  0.27  0.08  0.26  1.0
  Ti  Ti2  1  0.92  0.1  0.0  1.0
  Ti  Ti3  1  0.92  0.27  0.26  1.0

data_YTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   108.11
_cell_angle_beta   110.16
_cell_angle_gamma   110.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2
_chemical_formula_sum   'Y2 Ti4'
_cell_volume   132.36
_cell_formula_units_Z   2
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  0.63  0.0  0.0  1.0
  Y  Y1  1  0.9  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.27  0.92  1.0
  Ti  Ti3  1  0.0  0.92  0.1  1.0
  Ti  Ti4  1  0.26  0.27  0.08  1.0
  Ti  Ti5  1  0.26  0.92  0.27  1.0

Y Y Ti Ti Ti Ti
Y Y Ti Ti Ti Ti 0 1 o o o 1 4 - o + 1 2 o - + 2 3 o + o 4 5 o o o 