data_Mg17Al11Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09
_cell_length_b   9.09
_cell_length_c   9.18
_cell_angle_alpha   109.59
_cell_angle_beta   109.59
_cell_angle_gamma   108.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg17Al11Se
_chemical_formula_sum   'Mg17 Al11 Se1'
_cell_volume   589.31
_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
  Mg  Mg11  1  0.62  0.0  0.0  1.0
  Mg  Mg12  1  0.25  0.0  0.61  1.0
  Mg  Mg13  1  0.0  0.0  0.18  1.0
  Mg  Mg14  1  0.5  0.0  0.05  1.0
  Mg  Mg15  1  0.42  0.0  0.33  1.0
  Mg  Mg16  1  0.63  0.89  0.49  1.0
  Mg  Mg17  1  0.81  0.04  0.54  1.0
  Mg  Mg18  1  0.8  0.71  0.03  1.0
  Mg  Mg19  1  0.85  0.78  0.46  1.0
  Mg  Mg20  1  0.5  0.37  0.38  1.0
  Mg  Mg21  1  0.55  0.11  0.11  1.0
  Mg  Mg22  1  0.5  0.63  0.38  1.0
  Mg  Mg23  1  0.55  0.89  0.11  1.0
  Mg  Mg24  1  0.85  0.22  0.46  1.0
  Mg  Mg25  1  0.8  0.29  0.03  1.0
  Mg  Mg26  1  0.81  0.96  0.54  1.0
  Mg  Mg27  1  0.63  0.11  0.49  1.0
  Al  Al0  1  0.61  0.0  0.16  1.0
  Al  Al1  1  0.68  0.65  0.03  1.0
  Al  Al2  1  0.29  0.61  0.76  1.0
  Al  Al3  1  0.89  0.63  0.74  1.0
  Al  Al4  1  0.31  0.61  0.38  1.0
  Al  Al5  1  0.36  0.29  0.12  1.0
  Al  Al6  1  0.36  0.71  0.12  1.0
  Al  Al7  1  0.31  0.39  0.38  1.0
  Al  Al8  1  0.29  0.39  0.76  1.0
  Al  Al9  1  0.89  0.37  0.74  1.0
  Al  Al10  1  0.68  0.35  0.03  1.0
  Se  Se28  1  0.52  0.0  0.43  1.0

data_Mg17Al11Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.09
_cell_length_b   9.09
_cell_length_c   9.18
_cell_angle_alpha   109.59
_cell_angle_beta   109.59
_cell_angle_gamma   108.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg17Al11Se
_chemical_formula_sum   'Mg17 Al11 Se1'
_cell_volume   589.31
_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
  Mg  Mg0  1  0.0  0.0  0.18  1.0
  Mg  Mg1  1  0.25  0.0  0.61  1.0
  Mg  Mg2  1  0.42  0.0  0.33  1.0
  Mg  Mg3  1  0.5  0.0  0.05  1.0
  Mg  Mg4  1  0.5  0.37  0.38  1.0
  Mg  Mg5  1  0.5  0.63  0.38  1.0
  Mg  Mg6  1  0.55  0.11  0.11  1.0
  Mg  Mg7  1  0.55  0.89  0.11  1.0
  Mg  Mg8  1  0.62  0.0  0.0  1.0
  Mg  Mg9  1  0.63  0.11  0.49  1.0
  Mg  Mg10  1  0.63  0.89  0.49  1.0
  Mg  Mg11  1  0.8  0.29  0.03  1.0
  Mg  Mg12  1  0.8  0.71  0.03  1.0
  Mg  Mg13  1  0.81  0.04  0.54  1.0
  Mg  Mg14  1  0.81  0.96  0.54  1.0
  Mg  Mg15  1  0.85  0.22  0.46  1.0
  Mg  Mg16  1  0.85  0.78  0.46  1.0
  Al  Al17  1  0.29  0.61  0.76  1.0
  Al  Al18  1  0.29  0.39  0.76  1.0
  Al  Al19  1  0.31  0.61  0.38  1.0
  Al  Al20  1  0.31  0.39  0.38  1.0
  Al  Al21  1  0.36  0.71  0.12  1.0
  Al  Al22  1  0.36  0.29  0.12  1.0
  Al  Al23  1  0.61  0.0  0.16  1.0
  Al  Al24  1  0.68  0.35  0.03  1.0
  Al  Al25  1  0.68  0.65  0.03  1.0
  Al  Al26  1  0.89  0.37  0.74  1.0
  Al  Al27  1  0.89  0.63  0.74  1.0
  Se  Se28  1  0.52  0.0  0.43  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al Al Al Al Al Al Al Al Al Al Al Se
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al Al Al Al Al Al Al Al Al Al Al Se 0 17 o o o 0 10 o o o 0 3 o o o 0 1 o o - 1 15 - - o 1 8 - - o 1 2 o o o 1 25 o o o 1 6 - o o 1 21 o - o 1 28 o o o 1 16 o o o 1 4 o o o 1 27 o o + 1 10 o o + 1 3 o o + 2 7 - - o 3 10 o o o 4 28 o o o 4 23 o - o 5 6 o + o 5 15 o o o 5 11 o o o 6 15 o - o 6 13 o o o 6 26 o o o 7 18 o o o 8 15 o o o 9 22 o o o 9 24 o o o 11 21 o o o 11 23 o o o 12 17 o + o 12 23 o o o 13 16 o o o 13 26 o o o 14 27 o o o 16 28 o o o 16 26 o o o 17 23 o - o 19 25 o o o 20 26 o o o 21 24 o o o 23 28 o + o 