data_AlP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlP3
_chemical_formula_sum   'Al2 P6'
_cell_volume   176.52
_cell_formula_units_Z   2
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  0.51  0.03  0.1  1.0
  Al  Al1  1  0.0  0.05  0.03  1.0
  P  P2  1  0.0  0.72  0.1  1.0
  P  P3  1  0.85  0.72  0.1  1.0
  P  P4  1  0.15  0.72  0.1  1.0
  P  P5  1  0.36  0.36  0.03  1.0
  P  P6  1  0.66  0.36  0.03  1.0
  P  P7  1  0.51  0.36  0.03  1.0

data_AlP3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.14
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlP3
_chemical_formula_sum   'Al2 P6'
_cell_volume   176.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.03  0.25  0.99  1.0
  P  P1  2  0.03  0.59  0.68  1.0
  P  P2  2  0.03  0.75  0.68  1.0
  P  P3  2  0.03  0.9  0.68  1.0

Al Al P P P P P P