data_CaTi2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   132.26
_cell_angle_beta   132.26
_cell_angle_gamma   69.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Al
_chemical_formula_sum   'Ca1 Ti2 Al1'
_cell_volume   80.35
_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  Ca1  1  0.15  0.0  0.18  1.0
  Ti  Ti2  1  0.0  0.0  0.35  1.0
  Ti  Ti3  1  0.0  0.15  0.18  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_CaTi2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   5.31
_cell_angle_alpha   113.87
_cell_angle_beta   113.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Al
_chemical_formula_sum   'Ca1 Ti2 Al1'
_cell_volume   80.35
_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  0.18  0.03  0.03  1.0
  Ti  Ti1  1  0.03  0.18  0.03  1.0
  Ti  Ti2  1  0.35  0.35  0.35  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ca Ti Ti Al