data_AlGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   99.8
_cell_angle_beta   99.8
_cell_angle_gamma   131.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa4
_chemical_formula_sum   'Al1 Ga4'
_cell_volume   90.7
_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  0.6  0.32  0.0  1.0
  Ga  Ga2  1  0.32  0.96  0.0  1.0
  Ga  Ga3  1  0.68  0.96  0.1  1.0
  Ga  Ga4  1  0.96  0.32  0.1  1.0

data_AlGa4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   80.2
_cell_angle_beta   65.63
_cell_angle_gamma   65.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa4
_chemical_formula_sum   'Al1 Ga4'
_cell_volume   90.7
_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  0.22  0.1  0.64  1.0
  Ga  Ga2  1  0.32  0.0  0.28  1.0
  Ga  Ga3  1  0.86  0.1  0.72  1.0
  Ga  Ga4  1  0.96  0.0  0.36  1.0

Al Ga Ga Ga Ga
Al Ga Ga Ga Ga 0 3 - - o 0 4 - o o 0 2 o - o 1 2 o - o 3 4 o + o 