data_[Sr8Hf4Zn4S20]
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
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8892]
_cell_length_b [17.3519]
_cell_length_c [12.3444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2HfZnS5]
_chemical_formula_sum '[Sr8 Hf4 Zn4 S20]'
_cell_volume [833.0642]
_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  0.0000  0.1078  0.6808  1.0
  Sr  Sr1  4  0.0000  0.1252  0.3116  1.0
  Hf  Hf2  4  0.0000  0.2112  0.0183  1.0
  Zn  Zn3  4  0.0000  0.4429  0.4451  1.0
  S  S4  4  0.0000  0.0624  0.0502  1.0
  S  S5  4  0.0000  0.2838  0.6577  1.0
  S  S6  4  0.0000  0.3027  0.3781  1.0
  S  S7  4  0.0000  0.3539  0.0026  1.0
  S  S8  4  0.0000  0.4994  0.2796  1.0
]