data_BaCaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   130.31
_cell_angle_beta   130.31
_cell_angle_gamma   72.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaAl2
_chemical_formula_sum   'Ba1 Ca1 Al2'
_cell_volume   120.52
_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
  Ba  Ba2  1  0.51  0.0  0.4  1.0
  Ca  Ca3  1  0.0  0.0  0.8  1.0
  Al  Al0  1  0.0  0.51  0.4  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0

data_BaCaAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.96
_cell_angle_alpha   114.85
_cell_angle_beta   114.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaAl2
_chemical_formula_sum   'Ba1 Ca1 Al2'
_cell_volume   120.52
_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
  Ba  Ba0  1  0.4  0.89  0.89  1.0
  Ca  Ca1  1  0.8  0.8  0.8  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.89  0.4  0.89  1.0

Ba Ca Al Al