data_CaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64
_cell_length_b   9.64
_cell_length_c   9.64
_cell_angle_alpha   19.49
_cell_angle_beta   19.49
_cell_angle_gamma   19.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl3
_chemical_formula_sum   'Ca1 Al3'
_cell_volume   87.12
_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  Ca3  1  0.0  0.0  0.18  1.0
  Al  Al0  1  0.0  0.0  0.03  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.0  0.0  0.33  1.0

data_CaAl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.65
_cell_length_b   3.26
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   101.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAl3
_chemical_formula_sum   'Ca2 Al6'
_cell_volume   174.24
_cell_formula_units_Z   2
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  0.82  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Al  Al2  2  0.0  0.0  0.67  1.0
  Al  Al3  2  0.0  0.0  0.97  1.0

Ca Al Al Al