data_Al2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   145.17
_cell_angle_beta   127.72
_cell_angle_gamma   64.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2GeSe
_chemical_formula_sum   'Al2 Ge1 Se1'
_cell_volume   76.29
_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  0.34  1.0
  Al  Al1  1  0.66  0.0  0.21  1.0
  Ge  Ge2  1  0.0  0.0  0.56  1.0
  Se  Se3  1  0.0  0.44  0.68  1.0

data_Al2GeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.89
_cell_length_c   5.55
_cell_angle_alpha   116.14
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2GeSe
_chemical_formula_sum   'Al2 Ge1 Se1'
_cell_volume   76.29
_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  0.21  0.55  1.0
  Al  Al1  1  0.0  0.34  0.34  1.0
  Ge  Ge2  1  0.0  0.56  0.56  1.0
  Se  Se3  1  0.56  0.24  0.24  1.0

Al Al Ge Se
Al Al Ge Se 0 3 o o o 0 2 o o o 0 1 - o o 1 2 + o o 