data_AlGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   3.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Se
_chemical_formula_sum   'Al1 Ga2 Se1'
_cell_volume   80.11
_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  0.0  1.0
  Ga  Ga1  1  0.52  0.16  0.53  1.0
  Ga  Ga2  1  0.52  0.84  0.53  1.0
  Se  Se3  1  0.04  0.0  0.0  1.0

data_AlGa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   109.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Se
_chemical_formula_sum   'Al1 Ga2 Se1'
_cell_volume   80.11
_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  0.0  1.0
  Ga  Ga1  1  0.53  0.52  0.16  1.0
  Ga  Ga2  1  0.53  0.52  0.84  1.0
  Se  Se3  1  -0.0  0.04  0.0  1.0

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