data_BaCaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   7.11
_cell_angle_alpha   118.2
_cell_angle_beta   118.2
_cell_angle_gamma   46.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaAl2
_chemical_formula_sum   'Ba1 Ca1 Al2'
_cell_volume   146.44
_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  0.46  0.0  0.05  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.46  0.0  0.56  1.0
  Al  Al1  1  0.45  0.0  0.54  1.0

data_BaCaAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   5.75
_cell_length_c   6.71
_cell_angle_alpha   69.08
_cell_angle_beta   70.19
_cell_angle_gamma   66.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaAl2
_chemical_formula_sum   'Ba1 Ca1 Al2'
_cell_volume   146.44
_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  0.0  0.41  0.05  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.0  0.9  0.56  1.0
  Al  Al3  1  0.0  0.92  0.54  1.0

Ba Ca Al Al