data_AlFeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.91
_cell_length_c   3.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeP2
_chemical_formula_sum   'Al1 Fe1 P2'
_cell_volume   59.14
_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  0.98  1.0
  Fe  Fe1  1  0.72  0.46  0.62  1.0
  P  P2  1  0.72  0.0  0.27  1.0
  P  P3  1  0.0  0.46  0.38  1.0

data_AlFeP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.5
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeP2
_chemical_formula_sum   'Al1 Fe1 P2'
_cell_volume   59.14
_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  0.02  0.0  1.0
  Fe  Fe1  1  0.28  0.38  0.54  1.0
  P  P2  1  -0.0  0.62  0.54  1.0
  P  P3  1  0.28  0.73  0.0  1.0

Al Fe P P
Al Fe P P 0 2 - o + 1 3 + o o 