data_CaYTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   142.52
_cell_angle_beta   131.48
_cell_angle_gamma   62.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYTi2
_chemical_formula_sum   'Ca1 Y1 Ti2'
_cell_volume   100.93
_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  0.0  1.0
  Y  Y3  1  0.0  0.0  0.18  1.0
  Ti  Ti1  1  0.0  0.5  0.58  1.0
  Ti  Ti2  1  0.95  0.0  0.61  1.0

data_CaYTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.99
_cell_length_c   6.07
_cell_angle_alpha   114.26
_cell_angle_beta   108.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYTi2
_chemical_formula_sum   'Ca1 Y1 Ti2'
_cell_volume   100.93
_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  0.0  1.0
  Y  Y1  1  0.82  0.82  0.82  1.0
  Ti  Ti2  1  0.34  0.39  0.34  1.0
  Ti  Ti3  1  0.42  0.92  0.92  1.0

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