data_Al2ZnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   130.99
_cell_angle_beta   130.99
_cell_angle_gamma   71.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2ZnSe4
_chemical_formula_sum   'Al2 Zn1 Se4'
_cell_volume   173.71
_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
  Al  Al1  1  0.81  0.0  0.75  1.0
  Zn  Zn6  1  0.0  0.0  0.49  1.0
  Se  Se2  1  0.48  0.39  0.94  1.0
  Se  Se3  1  0.33  0.42  0.45  1.0
  Se  Se4  1  0.21  0.33  0.55  1.0
  Se  Se5  1  0.61  0.48  0.04  1.0

data_Al2ZnSe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   6.78
_cell_angle_alpha   114.51
_cell_angle_beta   114.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2ZnSe4
_chemical_formula_sum   'Al2 Zn1 Se4'
_cell_volume   173.71
_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
  Al  Al1  1  0.75  0.93  0.93  1.0
  Zn  Zn2  1  0.49  0.49  0.49  1.0
  Se  Se3  1  0.03  0.12  0.7  1.0
  Se  Se4  1  0.22  0.34  0.01  1.0
  Se  Se5  1  0.55  0.46  0.07  1.0
  Se  Se6  1  0.56  0.43  0.95  1.0

Al Al Zn Se Se Se Se
Al Al Zn Se Se Se Se 0 1 - o - 0 2 o o o 1 2 + o o 2 6 - - o 2 5 o o o 2 3 o o o 3 6 o o + 3 5 o o o 4 5 o o o 