data_CaLaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.65
_cell_angle_alpha   114.05
_cell_angle_beta   114.05
_cell_angle_gamma   55.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaAl2
_chemical_formula_sum   'Ca1 La1 Al2'
_cell_volume   104.67
_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  Ca2  1  0.0  0.0  0.0  1.0
  La  La3  1  0.86  0.0  0.06  1.0
  Al  Al0  1  0.87  0.0  0.89  1.0
  Al  Al1  1  0.84  0.0  0.24  1.0

data_CaLaAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.65
_cell_length_b   5.15
_cell_length_c   5.56
_cell_angle_alpha   117.59
_cell_angle_beta   114.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaAl2
_chemical_formula_sum   'Ca1 La1 Al2'
_cell_volume   104.67
_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  Ca0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.94  0.0  0.14  1.0
  Al  Al2  1  0.11  0.0  0.13  1.0
  Al  Al3  1  0.76  0.0  0.16  1.0

Ca La Al Al
Ca La Al Al 0 2 - o - 0 1 - o o 1 3 o o o 1 2 o o - 