data_Al2GaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.6
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   99.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2GaSi
_chemical_formula_sum   'Al2 Ga1 Si1'
_cell_volume   67.68
_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  0.15  0.3  0.22  1.0
  Al  Al1  1  0.83  0.3  0.95  1.0
  Ga  Ga2  1  0.99  0.0  0.59  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Al2GaSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.6
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   99.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2GaSi
_chemical_formula_sum   'Al2 Ga1 Si1'
_cell_volume   67.68
_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  0.15  0.3  0.22  1.0
  Al  Al1  1  0.83  0.3  0.95  1.0
  Ga  Ga2  1  0.99  0.0  0.59  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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