data_AlCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2B
_chemical_formula_sum   'Al1 Cu2 B1'
_cell_volume   44.39
_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  0.35  0.35  0.25  1.0
  Cu  Cu2  1  0.35  0.35  0.77  1.0
  Cu  Cu3  1  0.0  0.0  0.49  1.0
  B  B1  1  0.0  0.0  0.66  1.0

data_AlCu2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCu2B
_chemical_formula_sum   'Al2 Cu4 B2'
_cell_volume   88.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.35  0.0  0.25  1.0
  Cu  Cu1  2  0.0  0.0  0.49  1.0
  Cu  Cu2  2  0.35  0.0  0.77  1.0
  B  B3  2  0.0  0.0  0.66  1.0

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