data_AlGa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   3.15
_cell_angle_alpha   106.61
_cell_angle_beta   106.61
_cell_angle_gamma   125.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2B
_chemical_formula_sum   'Al1 Ga2 B1'
_cell_volume   59.73
_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  0.5  0.0  0.0  1.0
  Ga  Ga2  1  0.25  0.57  0.0  1.0
  Ga  Ga3  1  0.25  0.43  0.0  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   3.15
_cell_length_b   3.89
_cell_length_c   5.47
_cell_angle_alpha   110.73
_cell_angle_beta   106.61
_cell_angle_gamma   90.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2B
_chemical_formula_sum   'Al1 Ga2 B1'
_cell_volume   59.73
_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  0.5  1.0
  Ga  Ga1  1  0.43  0.43  0.68  1.0
  Ga  Ga2  1  0.57  0.57  0.82  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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