data_AlGa2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.77
_cell_angle_alpha   99.63
_cell_angle_beta   99.63
_cell_angle_gamma   36.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Sb
_chemical_formula_sum   'Al1 Ga2 Sb1'
_cell_volume   85.03
_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  0.84  0.0  0.26  1.0
  Ga  Ga1  1  0.03  0.0  0.01  1.0
  Ga  Ga2  1  0.67  0.0  0.49  1.0
  Sb  Sb3  1  0.23  0.0  0.77  1.0

data_AlGa2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.02
_cell_length_c   5.77
_cell_angle_alpha   99.63
_cell_angle_beta   90.0
_cell_angle_gamma   108.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Sb
_chemical_formula_sum   'Al1 Ga2 Sb1'
_cell_volume   85.03
_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  0.16  0.74  1.0
  Ga  Ga1  1  0.0  0.33  0.51  1.0
  Ga  Ga2  1  0.0  0.97  0.99  1.0
  Sb  Sb3  1  0.0  0.77  0.23  1.0

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