data_AlInS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   18.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlInS3
_chemical_formula_sum   'Al6 In6 S18'
_cell_volume   731.14
_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  0.66  0.88  0.85  1.0
  Al  Al1  1  0.2  0.84  0.78  1.0
  Al  Al2  1  0.04  0.96  0.83  1.0
  Al  Al3  1  0.37  0.96  0.79  1.0
  Al  Al4  1  0.22  0.08  0.82  1.0
  Al  Al5  1  0.76  0.04  0.81  1.0
  In  In6  1  0.31  0.95  0.33  1.0
  In  In7  1  0.73  0.98  0.26  1.0
  In  In8  1  0.16  0.89  0.32  1.0
  In  In9  1  0.25  0.02  0.28  1.0
  In  In10  1  0.69  0.94  0.31  1.0
  In  In11  1  0.11  0.96  0.29  1.0
  S  S12  1  1.0  0.74  0.13  1.0
  S  S13  1  0.82  0.73  0.06  1.0
  S  S14  1  0.01  0.01  0.12  1.0
  S  S15  1  0.41  0.91  0.07  1.0
  S  S16  1  0.59  0.18  0.1  1.0
  S  S17  1  0.42  0.17  0.09  1.0
  S  S18  1  0.43  0.19  0.0  1.0
  S  S19  1  0.05  0.94  0.94  1.0
  S  S20  1  0.97  0.17  0.99  1.0
  S  S21  1  0.45  0.75  0.95  1.0
  S  S22  1  0.36  0.98  0.98  1.0
  S  S23  1  0.98  0.73  0.96  1.0
  S  S24  1  0.98  0.97  0.65  1.0
  S  S25  1  0.39  0.23  0.58  1.0
  S  S26  1  0.43  0.73  0.63  1.0
  S  S27  1  0.99  0.18  0.59  1.0
  S  S28  1  0.03  0.68  0.62  1.0
  S  S29  1  0.44  0.95  0.61  1.0

data_AlInS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   18.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlInS3
_chemical_formula_sum   'Al6 In6 S18'
_cell_volume   731.14
_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  0.04  0.96  0.83  1.0
  Al  Al1  1  0.2  0.84  0.78  1.0
  Al  Al2  1  0.22  0.08  0.82  1.0
  Al  Al3  1  0.37  0.96  0.79  1.0
  Al  Al4  1  0.66  0.88  0.85  1.0
  Al  Al5  1  0.76  0.04  0.81  1.0
  In  In6  1  0.11  0.96  0.29  1.0
  In  In7  1  0.16  0.89  0.32  1.0
  In  In8  1  0.25  0.02  0.28  1.0
  In  In9  1  0.31  0.95  0.33  1.0
  In  In10  1  0.69  0.94  0.31  1.0
  In  In11  1  0.73  0.98  0.26  1.0
  S  S12  1  0.01  0.01  0.12  1.0
  S  S13  1  0.03  0.68  0.62  1.0
  S  S14  1  0.05  0.94  0.94  1.0
  S  S15  1  0.36  0.98  0.98  1.0
  S  S16  1  0.39  0.23  0.58  1.0
  S  S17  1  0.41  0.91  0.07  1.0
  S  S18  1  0.42  0.17  0.09  1.0
  S  S19  1  0.43  0.73  0.63  1.0
  S  S20  1  0.43  0.19  0.0  1.0
  S  S21  1  0.44  0.95  0.61  1.0
  S  S22  1  0.45  0.75  0.95  1.0
  S  S23  1  0.59  0.18  0.1  1.0
  S  S24  1  0.82  0.73  0.06  1.0
  S  S25  1  0.97  0.17  0.99  1.0
  S  S26  1  0.98  0.97  0.65  1.0
  S  S27  1  0.98  0.73  0.96  1.0
  S  S28  1  0.99  0.18  0.59  1.0
  S  S29  1  1.0  0.74  0.13  1.0

Al Al Al Al Al Al In In In In In In S S S S S S S S S S S S S S S S S S