data_Y3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   53.56
_cell_angle_beta   53.56
_cell_angle_gamma   53.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3S2
_chemical_formula_sum   'Y6 S4'
_cell_volume   245.52
_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
  Y  Y4  1  0.14  0.07  0.92  1.0
  Y  Y5  1  0.76  0.98  0.92  1.0
  Y  Y6  1  0.1  0.95  0.92  1.0
  Y  Y7  1  0.9  0.05  0.09  1.0
  Y  Y8  1  0.24  0.02  0.09  1.0
  Y  Y9  1  0.86  0.93  0.09  1.0
  S  S0  1  0.0  0.0  0.41  1.0
  S  S1  1  0.0  0.0  0.1  1.0
  S  S2  1  0.0  0.0  0.92  1.0
  S  S3  1  0.0  0.0  0.6  1.0

data_Y3S2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   7.42
_cell_angle_alpha   63.22
_cell_angle_beta   63.22
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Y3S2
_chemical_formula_sum   'Y6 S4'
_cell_volume   245.52
_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
  Y  Y0  2  0.02  0.58  0.65  1.0
  Y  Y1  2  0.05  0.58  0.97  1.0
  Y  Y2  2  0.07  0.42  0.87  1.0
  S  S3  2  0.0  0.1  0.4  1.0
  S  S4  2  0.0  0.41  0.09  1.0

Y Y Y Y Y Y S S S S
Y Y Y Y Y Y S S S S 0 2 o - o 0 7 o o + 0 4 o o + 1 5 o o + 1 9 + + o 1 8 + + o 2 8 o + o 3 7 + o o 3 5 o - o 4 7 o o o 4 6 o o o 5 8 + + - 6 9 o o o 