data_CaYTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   7.78
_cell_angle_alpha   154.64
_cell_angle_beta   154.64
_cell_angle_gamma   36.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYTi
_chemical_formula_sum   'Ca1 Y1 Ti1'
_cell_volume   86.23
_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  0.0  0.0  0.2  1.0
  Y  Y2  1  0.0  0.0  0.59  1.0
  Ti  Ti1  1  0.0  0.0  0.01  1.0

data_CaYTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   108.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaYTi
_chemical_formula_sum   'Ca2 Y2 Ti2'
_cell_volume   172.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.8  1.0
  Y  Y1  2  0.0  0.0  0.41  1.0
  Ti  Ti2  2  0.0  0.0  0.99  1.0

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