data_AlCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   2.71
_cell_angle_alpha   105.79
_cell_angle_beta   105.79
_cell_angle_gamma   117.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2B
_chemical_formula_sum   'Al1 Cu2 B1'
_cell_volume   46.41
_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  0.47  0.0  0.0  1.0
  Cu  Cu2  1  0.24  0.04  0.0  1.0
  Cu  Cu3  1  0.24  0.96  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_AlCu2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.21
_cell_length_c   4.76
_cell_angle_alpha   115.73
_cell_angle_beta   105.79
_cell_angle_gamma   91.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2B
_chemical_formula_sum   'Al1 Cu2 B1'
_cell_volume   46.41
_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  0.47  1.0
  Cu  Cu1  1  0.04  0.04  0.27  1.0
  Cu  Cu2  1  0.96  0.96  0.2  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Al Cu Cu B