data_Mg6Al5P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36
_cell_length_b   9.36
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Al5P2
_chemical_formula_sum   'Mg18 Al15 P6'
_cell_volume   820.26
_cell_formula_units_Z   3
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  Mg15  1  0.86  0.68  0.68  1.0
  Mg  Mg16  1  0.5  0.68  0.68  1.0
  Mg  Mg17  1  0.68  0.86  0.68  1.0
  Mg  Mg18  1  0.68  0.5  0.68  1.0
  Mg  Mg19  1  0.68  0.68  0.86  1.0
  Mg  Mg20  1  0.68  0.68  0.5  1.0
  Mg  Mg21  1  0.0  0.75  0.86  1.0
  Mg  Mg22  1  0.0  0.61  0.86  1.0
  Mg  Mg23  1  0.0  0.75  0.5  1.0
  Mg  Mg24  1  0.0  0.61  0.5  1.0
  Mg  Mg25  1  0.86  0.0  0.75  1.0
  Mg  Mg26  1  0.86  0.0  0.61  1.0
  Mg  Mg27  1  0.5  0.0  0.75  1.0
  Mg  Mg28  1  0.5  0.0  0.61  1.0
  Mg  Mg29  1  0.75  0.86  0.0  1.0
  Mg  Mg30  1  0.61  0.86  0.0  1.0
  Mg  Mg31  1  0.75  0.5  0.0  1.0
  Mg  Mg32  1  0.61  0.5  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.03  0.0  0.68  1.0
  Al  Al2  1  0.33  0.0  0.68  1.0
  Al  Al3  1  0.68  0.03  0.0  1.0
  Al  Al4  1  0.68  0.33  0.0  1.0
  Al  Al5  1  0.0  0.68  0.03  1.0
  Al  Al6  1  0.0  0.68  0.33  1.0
  Al  Al7  1  0.73  0.73  0.73  1.0
  Al  Al8  1  0.63  0.63  0.73  1.0
  Al  Al9  1  0.63  0.73  0.63  1.0
  Al  Al10  1  0.73  0.63  0.63  1.0
  Al  Al11  1  0.63  0.63  0.63  1.0
  Al  Al12  1  0.73  0.73  0.63  1.0
  Al  Al13  1  0.73  0.63  0.73  1.0
  Al  Al14  1  0.63  0.73  0.73  1.0
  P  P33  1  0.24  0.68  0.0  1.0
  P  P34  1  0.12  0.68  0.0  1.0
  P  P35  1  0.0  0.24  0.68  1.0
  P  P36  1  0.0  0.12  0.68  1.0
  P  P37  1  0.68  0.0  0.24  1.0
  P  P38  1  0.68  0.0  0.12  1.0

data_Mg6Al5P2
_symmetry_space_group_name_H-M   R3
_cell_length_a   13.24
_cell_length_b   13.24
_cell_length_c   16.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Mg6Al5P2
_chemical_formula_sum   'Mg54 Al45 P18'
_cell_volume   2460.77
_cell_formula_units_Z   9
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.0  0.75  0.75  1.0
  Mg  Mg1  9  0.04  0.22  0.82  1.0
  Mg  Mg2  9  0.06  0.12  0.62  1.0
  Mg  Mg3  9  0.12  0.06  0.74  1.0
  Mg  Mg4  9  0.13  0.01  0.87  1.0
  Mg  Mg5  9  0.13  0.76  0.37  1.0
  Al  Al6  9  0.01  0.67  0.67  1.0
  Al  Al7  9  0.03  0.97  0.7  1.0
  Al  Al8  9  0.07  0.03  0.66  1.0
  Al  Al9  9  0.1  0.88  0.9  1.0
  Al  Al10  3  0.0  0.0  0.0  1.0
  Al  Al11  3  0.0  0.0  0.63  1.0
  Al  Al12  3  0.0  0.0  0.73  1.0
  P  P13  9  0.03  0.29  0.97  1.0
  P  P14  9  0.07  0.25  0.93  1.0

Mg 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 Al Al Al Al P P P P P P