data_Al2FeP6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeP6
_chemical_formula_sum   'Al2 Fe1 P6'
_cell_volume   129.62
_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  0.81  0.72  1.0
  Al  Al1  1  0.3  0.91  0.72  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.64  0.0  0.72  1.0
  P  P4  1  0.18  0.42  0.72  1.0
  P  P5  1  0.48  0.3  0.72  1.0
  P  P6  1  0.21  0.0  0.0  1.0
  P  P7  1  0.9  0.64  0.0  1.0
  P  P8  1  0.2  0.07  0.0  1.0

data_Al2FeP6
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeP6
_chemical_formula_sum   'Al2 Fe1 P6'
_cell_volume   129.62
_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  0.72  -0.0  0.81  1.0
  Al  Al1  1  0.72  0.3  0.91  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  P  P3  1  -0.0  0.9  0.64  1.0
  P  P4  1  -0.0  0.2  0.07  1.0
  P  P5  1  0.0  0.21  0.0  1.0
  P  P6  1  0.72  0.18  0.42  1.0
  P  P7  1  0.72  0.48  0.3  1.0
  P  P8  1  0.72  0.64  0.0  1.0

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