data_LaYTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   4.4
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYTi2
_chemical_formula_sum   'La1 Y1 Ti2'
_cell_volume   100.46
_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  0.96  0.0  0.4  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.62  0.2  0.31  1.0
  Ti  Ti2  1  0.66  0.2  0.5  1.0

data_LaYTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.4
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYTi2
_chemical_formula_sum   'La1 Y1 Ti2'
_cell_volume   100.46
_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  0.96  0.0  0.4  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.62  0.2  0.31  1.0
  Ti  Ti3  1  0.66  0.2  0.5  1.0

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