data_Al2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   17.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2S3
_chemical_formula_sum   'Al12 S18'
_cell_volume   639.48
_cell_formula_units_Z   6
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  0.27  0.95  0.03  1.0
  Al  Al1  1  0.01  0.72  0.63  1.0
  Al  Al2  1  0.72  0.66  0.76  1.0
  Al  Al3  1  0.01  0.74  0.3  1.0
  Al  Al4  1  0.26  0.94  0.9  1.0
  Al  Al5  1  0.55  0.01  0.16  1.0
  Al  Al6  1  0.18  0.93  0.71  1.0
  Al  Al7  1  0.1  0.75  0.31  1.0
  Al  Al8  1  0.29  0.06  0.44  1.0
  Al  Al9  1  0.35  0.69  0.18  1.0
  Al  Al10  1  0.92  0.99  0.58  1.0
  Al  Al11  1  0.98  0.61  0.84  1.0
  S  S12  1  0.47  0.76  0.56  1.0
  S  S13  1  0.8  0.91  0.16  1.0
  S  S14  1  0.06  0.26  0.29  1.0
  S  S15  1  0.3  0.65  0.03  1.0
  S  S16  1  0.98  0.02  0.43  1.0
  S  S17  1  0.22  0.41  0.69  1.0
  S  S18  1  0.14  0.98  0.79  1.0
  S  S19  1  0.14  0.7  0.39  1.0
  S  S20  1  1.0  0.94  0.52  1.0
  S  S21  1  0.87  0.43  0.25  1.0
  S  S22  1  0.41  0.24  0.65  1.0
  S  S23  1  0.28  0.74  0.12  1.0
  S  S24  1  0.13  0.9  0.99  1.0
  S  S25  1  0.15  0.77  0.59  1.0
  S  S26  1  0.34  0.02  0.72  1.0
  S  S27  1  0.36  0.75  0.26  1.0
  S  S28  1  0.91  0.93  0.86  1.0
  S  S29  1  0.94  0.65  0.13  1.0

data_Al2S3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   17.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2S3
_chemical_formula_sum   'Al12 S18'
_cell_volume   639.48
_cell_formula_units_Z   6
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  0.01  0.72  0.63  1.0
  Al  Al1  1  0.01  0.74  0.3  1.0
  Al  Al2  1  0.1  0.75  0.31  1.0
  Al  Al3  1  0.18  0.93  0.71  1.0
  Al  Al4  1  0.26  0.94  0.9  1.0
  Al  Al5  1  0.27  0.95  0.03  1.0
  Al  Al6  1  0.29  0.06  0.44  1.0
  Al  Al7  1  0.35  0.69  0.18  1.0
  Al  Al8  1  0.55  0.01  0.16  1.0
  Al  Al9  1  0.72  0.66  0.76  1.0
  Al  Al10  1  0.92  0.99  0.58  1.0
  Al  Al11  1  0.98  0.61  0.84  1.0
  S  S12  1  0.06  0.26  0.29  1.0
  S  S13  1  0.13  0.9  0.99  1.0
  S  S14  1  0.14  0.98  0.79  1.0
  S  S15  1  0.14  0.7  0.39  1.0
  S  S16  1  0.15  0.77  0.59  1.0
  S  S17  1  0.22  0.41  0.69  1.0
  S  S18  1  0.28  0.74  0.12  1.0
  S  S19  1  0.3  0.65  0.03  1.0
  S  S20  1  0.34  0.02  0.72  1.0
  S  S21  1  0.36  0.75  0.26  1.0
  S  S22  1  0.41  0.24  0.65  1.0
  S  S23  1  0.47  0.76  0.56  1.0
  S  S24  1  0.8  0.91  0.16  1.0
  S  S25  1  0.87  0.43  0.25  1.0
  S  S26  1  0.91  0.93  0.86  1.0
  S  S27  1  0.94  0.65  0.13  1.0
  S  S28  1  0.98  0.02  0.43  1.0
  S  S29  1  1.0  0.94  0.52  1.0

Al Al Al Al Al Al Al Al Al Al Al Al S S S S S S S S S S S S S S S S S S
Al Al Al Al Al Al Al Al Al Al Al Al S S S S S S S S S S S S S S S S S S 0 24 o o - 0 4 o o - 0 15 o o o 0 29 - o o 1 25 o o o 2 11 o o o 2 6 + o o 2 18 + o o 2 28 o o o 3 7 o o o 3 21 - o o 4 28 - o o 4 11 - o o 4 24 o o o 4 18 o o o 5 23 o - o 5 27 o - o 5 9 o - o 5 13 o - o 6 26 o + o 6 18 o o o 6 22 o + o 7 19 o o o 7 21 - o o 8 16 - o o 8 20 - - o 8 19 o - o 9 23 o o o 9 27 o o o 10 20 o o o 10 12 o o o 11 18 + o o 11 28 o o o 12 25 o o o 13 29 o o o 14 21 - o o 15 23 o o o 16 20 o - o 17 22 o o o 18 28 - o o 18 26 o + o 21 29 o o o 22 26 o o o 23 29 - o o 