data_CaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.24
_cell_length_b   15.24
_cell_length_c   15.24
_cell_angle_alpha   163.82
_cell_angle_beta   163.82
_cell_angle_gamma   22.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2
_chemical_formula_sum   'Ca4 Al8'
_cell_volume   274.78
_cell_formula_units_Z   4
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  Ca8  1  0.0  0.14  0.08  1.0
  Ca  Ca9  1  0.0  0.14  0.85  1.0
  Ca  Ca10  1  0.0  0.0  0.49  1.0
  Ca  Ca11  1  0.0  0.0  0.39  1.0
  Al  Al0  1  0.14  0.0  0.91  1.0
  Al  Al1  1  0.14  0.0  0.03  1.0
  Al  Al2  1  0.0  0.0  0.37  1.0
  Al  Al3  1  0.0  0.0  0.5  1.0
  Al  Al4  1  0.14  0.0  0.31  1.0
  Al  Al5  1  0.14  0.0  0.63  1.0
  Al  Al6  1  0.0  0.0  0.77  1.0
  Al  Al7  1  0.0  0.0  0.1  1.0

data_CaAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   15.24
_cell_angle_alpha   98.09
_cell_angle_beta   98.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2
_chemical_formula_sum   'Ca4 Al8'
_cell_volume   274.78
_cell_formula_units_Z   4
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  0.39  0.39  1.0
  Ca  Ca1  1  0.49  0.49  0.49  1.0
  Ca  Ca2  1  0.71  0.85  0.71  1.0
  Ca  Ca3  1  0.94  0.08  0.94  1.0
  Al  Al4  1  0.03  0.89  0.89  1.0
  Al  Al5  1  0.1  0.1  0.1  1.0
  Al  Al6  1  0.31  0.16  0.16  1.0
  Al  Al7  1  0.37  0.37  0.37  1.0
  Al  Al8  1  0.5  0.5  0.5  1.0
  Al  Al9  1  0.63  0.49  0.49  1.0
  Al  Al10  1  0.77  0.77  0.77  1.0
  Al  Al11  1  0.91  0.76  0.76  1.0

Ca Ca Ca Ca Al Al Al Al Al Al Al Al