data_Ca2YTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YTi
_chemical_formula_sum   'Ca2 Y1 Ti1'
_cell_volume   127.0
_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
  Ca  Ca0  1  0.73  0.34  0.72  1.0
  Ca  Ca1  1  0.73  0.66  0.72  1.0
  Y  Y3  1  0.47  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0

data_Ca2YTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   113.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YTi
_chemical_formula_sum   'Ca2 Y1 Ti1'
_cell_volume   127.0
_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
  Ca  Ca0  1  0.72  0.73  0.34  1.0
  Ca  Ca1  1  0.72  0.73  0.66  1.0
  Y  Y2  1  0.0  0.47  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

Ca Ca Y Ti
Ca Ca Y Ti 0 2 o o + 0 1 o o o 1 3 + + + 