data_CaTiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   134.57
_cell_angle_beta   134.57
_cell_angle_gamma   66.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiAl2
_chemical_formula_sum   'Ca1 Ti1 Al2'
_cell_volume   83.05
_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  Ca2  1  0.0  0.0  0.61  1.0
  Ti  Ti3  1  0.0  0.12  0.3  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.12  0.0  0.3  1.0

data_CaTiAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   5.5
_cell_angle_alpha   112.72
_cell_angle_beta   112.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiAl2
_chemical_formula_sum   'Ca1 Ti1 Al2'
_cell_volume   83.05
_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  0.39  0.0  0.39  1.0
  Ti  Ti1  1  0.82  0.12  0.82  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.7  0.0  0.82  1.0

Ca Ti Al Al