data_AlPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPS4
_chemical_formula_sum   'Al2 P2 S8'
_cell_volume   320.72
_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  0.0  0.0  0.42  1.0
  Al  Al1  1  0.0  0.0  0.25  1.0
  P  P2  1  0.88  0.0  0.42  1.0
  P  P3  1  0.0  0.88  0.25  1.0
  S  S4  1  0.17  0.63  0.25  1.0
  S  S5  1  0.59  0.13  0.25  1.0
  S  S6  1  0.17  0.13  0.58  1.0
  S  S7  1  0.59  0.63  0.58  1.0
  S  S8  1  0.63  0.59  0.42  1.0
  S  S9  1  0.13  0.17  0.42  1.0
  S  S10  1  0.13  0.59  0.09  1.0
  S  S11  1  0.63  0.17  0.09  1.0

data_AlPS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPS4
_chemical_formula_sum   'Al2 P2 S8'
_cell_volume   320.72
_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  0.0  0.0  0.25  1.0
  Al  Al1  1  0.0  0.0  0.42  1.0
  P  P2  1  0.0  0.88  0.25  1.0
  P  P3  1  0.88  0.0  0.42  1.0
  S  S4  1  0.13  0.17  0.42  1.0
  S  S5  1  0.13  0.59  0.09  1.0
  S  S6  1  0.17  0.13  0.58  1.0
  S  S7  1  0.17  0.63  0.25  1.0
  S  S8  1  0.59  0.13  0.25  1.0
  S  S9  1  0.59  0.63  0.58  1.0
  S  S10  1  0.63  0.17  0.09  1.0
  S  S11  1  0.63  0.59  0.42  1.0

Al Al P P S S S S S S S S
Al Al P P S S S S S S S S 0 2 - o o 0 9 o o o 1 3 o - o 3 4 o o o 4 10 o o o 5 11 o o o 6 9 o o o 7 8 o o o 