data_HfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   3.6
_cell_length_c   29.71
_cell_angle_alpha   90.0
_cell_angle_beta   97.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfS3
_chemical_formula_sum   'Hf2 S6'
_cell_volume   544.28
_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
  Hf  Hf0  1  0.72  0.25  0.12  1.0
  Hf  Hf1  1  0.28  0.75  0.21  1.0
  S  S2  1  0.88  0.75  0.06  1.0
  S  S3  1  0.47  0.75  0.06  1.0
  S  S4  1  0.24  0.25  0.15  1.0
  S  S5  1  0.76  0.75  0.18  1.0
  S  S6  1  0.53  0.25  0.26  1.0
  S  S7  1  0.12  0.25  0.26  1.0

Hf Hf S S S S S S 0 3 o - o 0 3 o o o 0 4 o o o 0 4 + o o 0 2 o - o 0 2 o o o 0 5 o - o 0 5 o o o 1 4 o o o 1 4 o + o 1 7 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 2 3 o o o 6 7 o o o 
data_HfS3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   5.13
_cell_length_b   3.6
_cell_length_c   29.52
_cell_angle_alpha   90.0
_cell_angle_beta   92.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   HfS3
_chemical_formula_sum   'Hf2 S6'
_cell_volume   544.28
_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, y+1/2, -z'
  4  'x, -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
  Hf  Hf0  2  0.26  0.75  0.55  1.0
  S  S1  2  0.07  0.25  0.6  1.0
  S  S2  2  0.25  0.25  0.48  1.0
  S  S3  2  0.48  0.25  0.6  1.0
