data_[Sr4Hf4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8588]
_cell_length_b [6.4806]
_cell_length_c [9.3619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrHfS3]
_chemical_formula_sum '[Sr4 Hf4 S12]'
_cell_volume [487.7741]
_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
[
  Sr  Sr0  4  0.3653  0.7480  0.8462  1.0
  Hf  Hf1  4  0.0942  0.2415  0.1096  1.0
  S  S2  4  0.0599  0.0691  0.3592  1.0
  S  S3  4  0.1898  0.5762  0.5272  1.0
  S  S4  4  0.3860  0.2059  0.8020  1.0
]