data_HS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HS3
_chemical_formula_sum   'H2 S6'
_cell_volume   142.07
_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
  H  H0  1  0.0  0.71  0.99  1.0
  H  H1  1  0.21  0.86  0.98  1.0
  S  S2  1  0.0  0.49  0.98  1.0
  S  S3  1  0.05  0.32  0.98  1.0
  S  S4  1  0.95  0.32  0.98  1.0
  S  S5  1  0.21  0.07  0.99  1.0
  S  S6  1  0.16  0.25  0.99  1.0
  S  S7  1  0.27  0.25  0.99  1.0

data_HS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.97
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HS3
_chemical_formula_sum   'H2 S6'
_cell_volume   142.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  H  H0  2  0.49  0.11  0.57  1.0
  S  S1  2  0.49  0.84  0.04  1.0
  S  S2  2  0.49  0.89  0.21  1.0
  S  S3  2  0.49  0.95  0.04  1.0

H H S S S S S S
H H S S S S S S 0 2 o o o 0 1 o o o 1 5 o + o 2 4 - o o 3 4 - o o 5 7 o o o 6 7 o o o 