data_CaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2
_chemical_formula_sum   'Ca2 Al4'
_cell_volume   202.96
_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  Ca4  1  0.0  0.0  0.0  1.0
  Ca  Ca5  1  0.96  0.96  0.89  1.0
  Al  Al0  1  0.07  0.07  0.0  1.0
  Al  Al1  1  0.86  0.86  0.0  1.0
  Al  Al2  1  0.03  0.89  0.89  1.0
  Al  Al3  1  0.89  0.03  0.89  1.0

data_CaAl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.38
_cell_length_b   8.38
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAl2
_chemical_formula_sum   'Ca4 Al8'
_cell_volume   405.92
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.46  0.5  0.89  1.0
  Al  Al2  4  0.46  0.43  0.89  1.0
  Al  Al3  2  0.07  0.0  0.0  1.0
  Al  Al4  2  0.36  0.5  0.0  1.0

Ca Ca Al Al Al Al
Ca Ca Al Al Al Al 0 2 o o o 0 3 - - o 1 5 o + o 1 4 + o o 1 3 o o + 3 4 + o - 3 5 o + - 