data_AlCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.1
_cell_angle_alpha   114.87
_cell_angle_beta   114.87
_cell_angle_gamma   33.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2B
_chemical_formula_sum   'Al1 Cu2 B1'
_cell_volume   44.76
_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  0.6  0.0  0.84  1.0
  Cu  Cu2  1  0.24  0.0  0.92  1.0
  Cu  Cu3  1  0.97  0.0  0.76  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   2.7
_cell_length_b   4.1
_cell_length_c   4.7
_cell_angle_alpha   114.87
_cell_angle_beta   106.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2B
_chemical_formula_sum   'Al1 Cu2 B1'
_cell_volume   44.76
_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  0.84  0.6  1.0
  Cu  Cu1  1  0.0  0.76  0.97  1.0
  Cu  Cu2  1  0.0  0.92  0.24  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Al Cu Cu B
Al Cu Cu B 0 1 o o o 0 3 + o + 0 2 o o o 1 2 - o o 1 3 o o + 2 3 + o + 