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 [Cm]
_cell_length_a [19.9859]
_cell_length_b [3.8307]
_cell_length_c [7.7025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrHfS3]
_chemical_formula_sum '[Sr4 Hf4 S12]'
_cell_volume [552.9868]
_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  2  0.0786  0.5000  0.4590  1.0
  Sr  Sr1  2  0.1554  0.5000  0.0545  1.0
  Hf  Hf2  2  0.3084  0.0000  0.4528  1.0
  Hf  Hf3  2  0.4675  0.5000  0.7854  1.0
  S  S4  2  0.0939  0.0000  0.7589  1.0
  S  S5  2  0.1738  0.0000  0.3641  1.0
  S  S6  2  0.3072  0.5000  0.2381  1.0
  S  S7  2  0.3337  0.5000  0.7047  1.0
  S  S8  2  0.4449  0.0000  0.5426  1.0
  S  S9  2  0.4989  0.0000  0.0231  1.0
]