data_AlFeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   3.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeP
_chemical_formula_sum   'Al1 Fe1 P1'
_cell_volume   41.66
_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
  Fe  Fe1  1  0.75  0.75  0.75  1.0
  P  P2  1  0.38  0.38  0.38  1.0

data_AlFeP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlFeP
_chemical_formula_sum   'Al3 Fe3 P3'
_cell_volume   124.97
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Fe  Fe1  3  0.0  0.0  0.25  1.0
  P  P2  3  0.0  0.0  0.62  1.0

Al Fe P
FeAlP crystallizes in the trigonal R3m space group. Fe(1) is bonded to four equivalent Al(1) and three equivalent P(1) atoms to form distorted FeAl4P3 hexagonal pyramids that share corners with three equivalent Al(1)Fe4P3 hexagonal pyramids, corners with six equivalent Fe(1)Al4P3 hexagonal pyramids, edges with three equivalent Al(1)Fe4P3 hexagonal pyramids, and edges with six equivalent Fe(1)Al4P3 hexagonal pyramids. There is one shorter (2.37 Å) and three longer (2.39 Å) Fe(1)-Al(1) bond lengths. All Fe(1)-P(1) bond lengths are 2.28 Å. Al(1) is bonded to four equivalent Fe(1) and three equivalent P(1) atoms to form distorted AlFe4P3 hexagonal pyramids that share corners with three equivalent Fe(1)Al4P3 hexagonal pyramids, corners with six equivalent Al(1)Fe4P3 hexagonal pyramids, edges with three equivalent Fe(1)Al4P3 hexagonal pyramids, and edges with six equivalent Al(1)Fe4P3 hexagonal pyramids. All Al(1)-P(1) bond lengths are 2.28 Å. P(1) is bonded in a hexagonal planar geometry to three equivalent Fe(1) and three equivalent Al(1) atoms.