data_AlPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.07
_cell_length_c   25.47
_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   'Al1 P1 S4'
_cell_volume   736.83
_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  0.5  0.0  0.23  1.0
  P  P1  1  0.0  0.0  0.23  1.0
  S  S2  1  0.78  0.22  0.18  1.0
  S  S3  1  0.22  0.78  0.18  1.0
  S  S4  1  0.78  0.78  0.27  1.0
  S  S5  1  0.22  0.22  0.27  1.0

Al P S S S S 0 3 o - o 0 5 o o o 0 4 o - o 0 2 o o o 1 4 - - o 1 2 - o o 1 3 o - o 1 5 o o o 
data_AlPS4
_symmetry_space_group_name_H-M   P222
_cell_length_a   5.07
_cell_length_b   5.71
_cell_length_c   25.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   16
_chemical_formula_structural   AlPS4
_chemical_formula_sum   'Al1 P1 S4'
_cell_volume   736.83
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  'x, -y, -z'
  4  '-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  0.5  0.5  1.0
  P  P1  1  0.0  0.0  0.5  1.0
  S  S2  4  0.22  0.22  0.45  1.0
