data_LaY2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   101.42
_cell_angle_beta   101.42
_cell_angle_gamma   33.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2Ti
_chemical_formula_sum   'La1 Y2 Ti1'
_cell_volume   114.29
_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
  La  La0  1  0.21  0.0  0.96  1.0
  Y  Y2  1  0.99  0.0  0.72  1.0
  Y  Y3  1  0.22  0.0  0.47  1.0
  Ti  Ti1  1  0.93  0.0  0.36  1.0

data_LaY2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   101.42
_cell_angle_beta   106.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2Ti
_chemical_formula_sum   'La1 Y2 Ti1'
_cell_volume   114.29
_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
  La  La0  1  0.0  0.96  0.21  1.0
  Y  Y1  1  0.0  0.47  0.22  1.0
  Y  Y2  1  0.0  0.72  0.99  1.0
  Ti  Ti3  1  0.0  0.36  0.93  1.0

La Y Y Ti
La Y Y Ti 0 1 - o o 1 3 o o o 2 3 - o o 