data_CaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   5.94
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl3
_chemical_formula_sum   'Ca2 Al6'
_cell_volume   171.77
_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  Ca6  1  0.22  0.0  0.85  1.0
  Ca  Ca7  1  0.0  0.97  0.65  1.0
  Al  Al0  1  0.0  0.0  0.49  1.0
  Al  Al1  1  0.22  0.97  0.02  1.0
  Al  Al2  1  0.22  0.43  0.86  1.0
  Al  Al3  1  0.22  0.51  0.86  1.0
  Al  Al4  1  0.0  0.46  0.65  1.0
  Al  Al5  1  0.0  0.48  0.65  1.0

data_CaAl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   5.94
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl3
_chemical_formula_sum   'Ca2 Al6'
_cell_volume   171.77
_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  0.97  0.65  1.0
  Ca  Ca1  1  0.22  0.0  0.85  1.0
  Al  Al2  1  -0.0  0.48  0.65  1.0
  Al  Al3  1  -0.0  0.46  0.65  1.0
  Al  Al4  1  0.0  0.0  0.49  1.0
  Al  Al5  1  0.22  0.43  0.86  1.0
  Al  Al6  1  0.22  0.51  0.86  1.0
  Al  Al7  1  0.22  0.97  0.02  1.0

Ca Ca Al Al Al Al Al Al
Ca Ca Al Al Al Al Al Al 0 3 o - + 1 2 o + o 4 5 o o o 6 7 o o o 