data_AlGa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   3.49
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   112.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2B
_chemical_formula_sum   'Al1 Ga2 B1'
_cell_volume   61.93
_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  0.16  0.0  0.0  1.0
  Ga  Ga2  1  0.22  0.74  0.37  1.0
  Ga  Ga3  1  0.41  0.74  0.75  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_AlGa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.31
_cell_length_c   4.45
_cell_angle_alpha   112.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2B
_chemical_formula_sum   'Al1 Ga2 B1'
_cell_volume   61.93
_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  -0.0  1.0
  Ga  Ga1  1  0.26  0.59  0.25  1.0
  Ga  Ga2  1  0.26  0.78  0.63  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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