data_Sn3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   15.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3S
_chemical_formula_sum   'Sn18 S6'
_cell_volume   654.21
_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
  Sn  Sn6  1  0.0  0.88  0.84  1.0
  Sn  Sn7  1  0.41  0.13  0.84  1.0
  Sn  Sn8  1  0.59  0.13  0.84  1.0
  Sn  Sn9  1  0.51  0.19  0.52  1.0
  Sn  Sn10  1  0.09  0.94  0.52  1.0
  Sn  Sn11  1  0.92  0.94  0.52  1.0
  Sn  Sn12  1  0.51  0.16  0.11  1.0
  Sn  Sn13  1  0.66  0.96  0.11  1.0
  Sn  Sn14  1  0.35  0.96  0.11  1.0
  Sn  Sn15  1  0.51  0.16  0.57  1.0
  Sn  Sn16  1  0.66  0.96  0.57  1.0
  Sn  Sn17  1  0.35  0.96  0.57  1.0
  Sn  Sn18  1  0.0  0.92  0.26  1.0
  Sn  Sn19  1  0.85  0.11  0.26  1.0
  Sn  Sn20  1  0.15  0.11  0.26  1.0
  Sn  Sn21  1  0.0  0.92  0.79  1.0
  Sn  Sn22  1  0.85  0.11  0.79  1.0
  Sn  Sn23  1  0.15  0.11  0.79  1.0
  S  S0  1  0.0  0.0  0.84  1.0
  S  S1  1  0.0  0.0  0.52  1.0
  S  S2  1  0.51  0.02  0.34  1.0
  S  S3  1  0.51  0.02  0.71  1.0
  S  S4  1  0.0  0.05  0.66  1.0
  S  S5  1  0.0  0.05  0.03  1.0

data_Sn3S
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   15.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3S
_chemical_formula_sum   'Sn18 S6'
_cell_volume   654.21
_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
  Sn  Sn0  1  0.0  0.88  0.84  1.0
  Sn  Sn1  1  0.0  0.92  0.26  1.0
  Sn  Sn2  1  0.0  0.92  0.79  1.0
  Sn  Sn3  1  0.09  0.94  0.52  1.0
  Sn  Sn4  1  0.15  0.11  0.26  1.0
  Sn  Sn5  1  0.15  0.11  0.79  1.0
  Sn  Sn6  1  0.35  0.96  0.11  1.0
  Sn  Sn7  1  0.35  0.96  0.57  1.0
  Sn  Sn8  1  0.41  0.13  0.84  1.0
  Sn  Sn9  1  0.51  0.16  0.11  1.0
  Sn  Sn10  1  0.51  0.16  0.57  1.0
  Sn  Sn11  1  0.51  0.19  0.52  1.0
  Sn  Sn12  1  0.59  0.13  0.84  1.0
  Sn  Sn13  1  0.66  0.96  0.11  1.0
  Sn  Sn14  1  0.66  0.96  0.57  1.0
  Sn  Sn15  1  0.85  0.11  0.26  1.0
  Sn  Sn16  1  0.85  0.11  0.79  1.0
  Sn  Sn17  1  0.92  0.94  0.52  1.0
  S  S18  1  0.0  0.0  0.52  1.0
  S  S19  1  0.0  0.0  0.84  1.0
  S  S20  1  0.0  0.05  0.03  1.0
  S  S21  1  0.0  0.05  0.66  1.0
  S  S22  1  0.51  0.02  0.34  1.0
  S  S23  1  0.51  0.02  0.71  1.0

Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S