data_Al2GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   128.75
_cell_angle_beta   128.75
_cell_angle_gamma   75.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2GaB
_chemical_formula_sum   'Al2 Ga1 B1'
_cell_volume   56.0
_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  0.97  0.8  1.0
  Al  Al1  1  0.97  0.0  0.8  1.0
  Ga  Ga3  1  0.0  0.0  0.61  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_Al2GaB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   127.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2GaB
_chemical_formula_sum   'Al4 Ga2 B2'
_cell_volume   111.99
_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  4  0.18  0.01  0.17  1.0
  Ga  Ga1  2  0.39  0.0  0.39  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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