data_HfSO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSO
_chemical_formula_sum   'Hf4 S4 O4'
_cell_volume   181.01
_cell_formula_units_Z   4
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
  Hf  Hf0  1  0.64  0.64  0.64  1.0
  Hf  Hf1  1  0.85  0.02  0.81  1.0
  Hf  Hf2  1  0.81  0.85  0.02  1.0
  Hf  Hf3  1  0.02  0.81  0.85  1.0
  S  S8  1  0.47  0.47  0.47  1.0
  S  S9  1  0.36  0.19  0.3  1.0
  S  S10  1  0.3  0.36  0.19  1.0
  S  S11  1  0.19  0.3  0.36  1.0
  O  O4  1  0.3  0.3  0.3  1.0
  O  O5  1  0.53  0.36  0.13  1.0
  O  O6  1  0.13  0.53  0.36  1.0
  O  O7  1  0.36  0.13  0.53  1.0

data_HfSO
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   HfSO
_chemical_formula_sum   'Hf12 S12 O12'
_cell_volume   543.02
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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
  Hf  Hf0  9  0.13  0.04  0.89  1.0
  Hf  Hf1  3  0.0  0.0  0.64  1.0
  S  S2  9  0.02  0.09  0.28  1.0
  S  S3  3  0.0  0.0  0.47  1.0
  O  O4  9  0.02  0.81  0.34  1.0
  O  O5  3  0.0  0.0  0.3  1.0

Hf Hf Hf Hf S S S S O O O O
Hf Hf Hf Hf S S S S O O O O 0 4 o o o 1 2 o - + 1 3 + - o 2 3 + o - 4 8 o o o 4 7 o o o 4 6 o o o 4 5 o o o 4 11 o o o 4 10 o o o 4 9 o o o 5 8 o o o 5 9 o o o 5 11 o o o 6 8 o o o 6 9 o o o 6 10 o o o 7 8 o o o 7 10 o o o 7 11 o o o 8 9 o o o 8 10 o o o 8 11 o o o 