data_Ba2HfS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   146.71
_cell_angle_beta   146.71
_cell_angle_gamma   47.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfS4
_chemical_formula_sum   'Ba2 Hf1 S4'
_cell_volume   194.27
_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
  Ba  Ba0  1  0.0  0.0  0.16  1.0
  Ba  Ba1  1  0.0  0.0  0.65  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  S  S3  1  0.48  0.0  0.0  1.0
  S  S4  1  0.0  0.48  0.0  1.0
  S  S5  1  0.0  0.0  0.57  1.0
  S  S6  1  0.0  0.0  0.25  1.0

data_Ba2HfS4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   113.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2HfS4
_chemical_formula_sum   'Ba4 Hf2 S8'
_cell_volume   388.54
_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
  Ba  Ba0  2  0.15  0.5  0.65  1.0
  Ba  Ba1  2  0.16  0.0  0.16  1.0
  Hf  Hf2  2  0.0  0.0  0.0  1.0
  S  S3  4  0.26  0.26  0.52  1.0
  S  S4  2  0.07  0.5  0.57  1.0
  S  S5  2  0.25  0.0  0.25  1.0

Ba Ba Hf S S S S