data_Fe5P24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53
_cell_length_b   8.53
_cell_length_c   8.53
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5P24
_chemical_formula_sum   'Fe5 P24'
_cell_volume   477.4
_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
  Fe  Fe0  1  0.68  0.32  0.68  1.0
  Fe  Fe1  1  0.32  0.68  0.68  1.0
  Fe  Fe2  1  0.68  0.68  0.32  1.0
  Fe  Fe3  1  0.24  0.24  0.24  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  P  P5  1  0.98  0.02  0.88  1.0
  P  P6  1  0.02  0.98  0.88  1.0
  P  P7  1  0.98  0.98  0.97  1.0
  P  P8  1  0.94  0.94  0.05  1.0
  P  P9  1  0.98  0.97  0.98  1.0
  P  P10  1  0.94  0.05  0.94  1.0
  P  P11  1  0.02  0.88  0.98  1.0
  P  P12  1  0.98  0.88  0.02  1.0
  P  P13  1  0.88  0.02  0.98  1.0
  P  P14  1  0.88  0.98  0.02  1.0
  P  P15  1  0.05  0.94  0.94  1.0
  P  P16  1  0.97  0.98  0.98  1.0
  P  P17  1  0.83  0.17  0.36  1.0
  P  P18  1  0.17  0.83  0.36  1.0
  P  P19  1  0.75  0.75  0.57  1.0
  P  P20  1  0.17  0.17  0.49  1.0
  P  P21  1  0.75  0.57  0.75  1.0
  P  P22  1  0.17  0.49  0.17  1.0
  P  P23  1  0.17  0.36  0.83  1.0
  P  P24  1  0.83  0.36  0.17  1.0
  P  P25  1  0.36  0.17  0.83  1.0
  P  P26  1  0.36  0.83  0.17  1.0
  P  P27  1  0.49  0.17  0.17  1.0
  P  P28  1  0.57  0.75  0.75  1.0

data_Fe5P24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.93
_cell_length_b   13.93
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe5P24
_chemical_formula_sum   'Fe15 P72'
_cell_volume   1432.19
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  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'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Fe  Fe0  9  0.09  0.55  0.23  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.24  1.0
  P  P3  18  0.02  0.08  0.96  1.0
  P  P4  18  0.04  0.43  0.79  1.0
  P  P5  9  0.0  0.01  0.98  1.0
  P  P6  9  0.06  0.12  0.69  1.0
  P  P7  9  0.07  0.04  0.98  1.0
  P  P8  9  0.21  0.11  0.28  1.0

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