data_[Ca8Hf4Zn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [3.7978]
_cell_length_b [16.5826]
_cell_length_c [12.3922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2HfZnS5]
_chemical_formula_sum '[Ca8 Hf4 Zn4 S20]'
_cell_volume [780.4218]
_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
[
  Ca  Ca0  4  0.0000  0.0929  0.6602  1.0
  Ca  Ca1  4  0.0000  0.1251  0.3129  1.0
  Hf  Hf2  4  0.0000  0.2184  0.0269  1.0
  Zn  Zn3  4  0.0000  0.4390  0.4401  1.0
  S  S4  4  0.0000  0.0633  0.0505  1.0
  S  S5  4  0.0000  0.2737  0.6699  1.0
  S  S6  4  0.0000  0.2942  0.3890  1.0
  S  S7  4  0.0000  0.3671  0.9991  1.0
  S  S8  4  0.0000  0.4993  0.2754  1.0
]