data_BaAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   6.67
_cell_angle_alpha   108.11
_cell_angle_beta   108.11
_cell_angle_gamma   58.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Cu
_chemical_formula_sum   'Ba1 Al2 Cu1'
_cell_volume   99.43
_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  0.57  0.0  0.12  1.0
  Al  Al0  1  0.12  0.0  0.66  1.0
  Al  Al1  1  0.02  0.0  0.57  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

data_BaAl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.32
_cell_length_c   6.67
_cell_angle_alpha   108.11
_cell_angle_beta   90.0
_cell_angle_gamma   119.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Cu
_chemical_formula_sum   'Ba1 Al2 Cu1'
_cell_volume   99.43
_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  0.43  0.88  1.0
  Al  Al1  1  0.0  0.88  0.34  1.0
  Al  Al2  1  0.0  0.98  0.43  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Ba Al Al Cu