data_Al2GaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2GaSi
_chemical_formula_sum   'Al2 Ga1 Si1'
_cell_volume   65.8
_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  0.41  0.41  0.25  1.0
  Al  Al1  1  0.0  0.0  1.0  1.0
  Ga  Ga2  1  0.41  0.41  0.16  1.0
  Si  Si3  1  0.0  0.0  0.31  1.0

data_Al2GaSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2GaSi
_chemical_formula_sum   'Al4 Ga2 Si2'
_cell_volume   131.61
_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  2  0.0  0.0  1.0  1.0
  Al  Al1  2  0.41  0.0  0.25  1.0
  Ga  Ga2  2  0.41  0.0  0.16  1.0
  Si  Si3  2  0.0  0.0  0.31  1.0

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