data_AlFeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeP
_chemical_formula_sum   'Al3 Fe3 P3'
_cell_volume   115.64
_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
  Al  Al0  1  0.76  0.0  0.59  1.0
  Al  Al1  1  0.12  0.53  0.59  1.0
  Al  Al2  1  0.35  0.08  0.59  1.0
  Fe  Fe3  1  0.0  0.74  0.59  1.0
  Fe  Fe4  1  0.24  0.87  0.59  1.0
  Fe  Fe5  1  0.0  0.0  0.0  1.0
  P  P6  1  0.08  0.0  0.0  1.0
  P  P7  1  0.96  0.54  0.0  1.0
  P  P8  1  0.2  0.07  0.0  1.0

data_AlFeP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeP
_chemical_formula_sum   'Al3 Fe3 P3'
_cell_volume   115.64
_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
  Al  Al0  1  0.59  0.12  0.53  1.0
  Al  Al1  1  0.59  0.35  0.08  1.0
  Al  Al2  1  0.59  0.76  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Fe  Fe4  1  0.59  -0.0  0.74  1.0
  Fe  Fe5  1  0.59  0.24  0.87  1.0
  P  P6  1  -0.0  0.96  0.54  1.0
  P  P7  1  -0.0  0.2  0.07  1.0
  P  P8  1  -0.0  0.08  0.0  1.0

Al Al Al Fe Fe Fe P P P
Al Al Al Fe Fe Fe P P P 0 5 + o o 0 5 + o + 0 6 + o + 1 4 o o o 1 7 - o + 1 3 o o o 2 4 o - o 3 4 o o o 3 7 - o + 5 6 o o o 6 8 o o o 