data_Sn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.55
_cell_length_b   12.55
_cell_length_c   12.55
_cell_angle_alpha   162.8
_cell_angle_beta   162.8
_cell_angle_gamma   24.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3S4
_chemical_formula_sum   'Sn3 S4'
_cell_volume   172.68
_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
  Sn  Sn4  1  0.0  0.0  0.0  1.0
  Sn  Sn5  1  0.0  0.0  0.22  1.0
  Sn  Sn6  1  0.0  0.0  0.31  1.0
  S  S0  1  0.0  0.0  0.95  1.0
  S  S1  1  0.0  0.0  0.58  1.0
  S  S2  1  0.0  0.0  0.76  1.0
  S  S3  1  0.0  0.0  0.77  1.0

data_Sn3S4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   102.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn3S4
_chemical_formula_sum   'Sn6 S8'
_cell_volume   345.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sn  Sn1  2  0.22  0.0  0.22  1.0
  Sn  Sn2  2  0.31  0.0  0.31  1.0
  S  S3  2  0.08  0.5  0.58  1.0
  S  S4  2  0.26  0.5  0.76  1.0
  S  S5  2  0.27  0.5  0.77  1.0
  S  S6  2  0.45  0.5  0.95  1.0

Sn Sn Sn S S S S
Sn Sn Sn S S S S 0 3 o o - 1 2 o o o 4 6 o o o 4 5 o o o 5 6 o o o 