data_[Hf4Cu4Sn8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7212]
_cell_length_b [16.5587]
_cell_length_c [12.7238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HfCuSn2S5]
_chemical_formula_sum '[Hf4 Cu4 Sn8 S20]'
_cell_volume [784.0251]
_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
[
  Hf  Hf0  4  0.0000  0.1946  0.0267  1.0
  Cu  Cu1  4  0.0000  0.4340  0.4400  1.0
  Sn  Sn2  4  0.0000  0.1077  0.6512  1.0
  Sn  Sn3  4  0.0000  0.1128  0.3086  1.0
  S  S4  4  0.0000  0.0439  0.0436  1.0
  S  S5  4  0.0000  0.2855  0.6688  1.0
  S  S6  4  0.0000  0.2987  0.3923  1.0
  S  S7  4  0.0000  0.3530  0.0124  1.0
  S  S8  4  0.0000  0.4976  0.2803  1.0
]