data_CaAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl
_chemical_formula_sum   'Ca2 Al2'
_cell_volume   174.79
_cell_formula_units_Z   2
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  0.49  0.44  0.13  1.0
  Ca  Ca3  1  0.0  0.87  0.06  1.0
  Al  Al0  1  0.49  0.44  0.07  1.0
  Al  Al1  1  0.0  0.87  0.15  1.0

data_CaAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl
_chemical_formula_sum   'Ca2 Al2'
_cell_volume   174.79
_cell_formula_units_Z   2
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  0.87  0.06  1.0
  Ca  Ca1  1  0.49  0.44  0.13  1.0
  Al  Al2  1  -0.0  0.87  0.15  1.0
  Al  Al3  1  0.49  0.44  0.07  1.0

Ca Ca Al Al
Ca Ca Al Al 0 2 o o o 1 3 o o o 