data_AlCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.13
_cell_length_c   4.13
_cell_angle_alpha   48.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuB2
_chemical_formula_sum   'Al1 Cu1 B2'
_cell_volume   39.12
_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
  Al  Al0  1  0.0  0.0  0.85  1.0
  Cu  Cu3  1  0.53  0.0  0.56  1.0
  B  B1  1  0.0  0.0  0.54  1.0
  B  B2  1  0.53  0.0  0.35  1.0

data_AlCuB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.39
_cell_length_c   4.13
_cell_angle_alpha   114.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuB2
_chemical_formula_sum   'Al1 Cu1 B2'
_cell_volume   39.12
_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
  Al  Al0  1  0.0  0.85  0.85  1.0
  Cu  Cu1  1  0.47  0.56  0.56  1.0
  B  B2  1  0.0  0.54  0.54  1.0
  B  B3  1  0.47  0.35  0.35  1.0

Al Cu B B