data_CaLa2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   6.99
_cell_angle_alpha   148.07
_cell_angle_beta   133.69
_cell_angle_gamma   57.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Al
_chemical_formula_sum   'Ca1 La2 Al1'
_cell_volume   129.55
_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  Ca1  1  0.0  0.0  0.13  1.0
  La  La2  1  0.0  0.75  0.56  1.0
  La  La3  1  0.92  0.0  0.57  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_CaLa2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   5.5
_cell_length_c   6.99
_cell_angle_alpha   113.15
_cell_angle_beta   105.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Al
_chemical_formula_sum   'Ca1 La2 Al1'
_cell_volume   129.55
_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  0.13  0.13  1.0
  La  La1  1  0.0  0.57  0.65  1.0
  La  La2  1  0.25  0.81  0.81  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

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