data_[Hf8Cr8Cu8S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9428]
_cell_length_b [11.6702]
_cell_length_c [12.5757]
_cell_angle_alpha [89.7197]
_cell_angle_beta [86.3439]
_cell_angle_gamma [88.2931]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfCrCuS4]
_chemical_formula_sum '[Hf8 Cr8 Cu8 S32]'
_cell_volume [1016.4055]
_cell_formula_units_Z [8]
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  1  0.0888  0.3962  0.6945  1
  Hf  Hf1  1  0.1596  0.1176  0.1839  1
  Hf  Hf2  1  0.3495  0.6134  0.8375  1
  Hf  Hf3  1  0.3823  0.1249  0.4995  1
  Hf  Hf4  1  0.5518  0.1013  0.8434  1
  Hf  Hf5  1  0.6374  0.3895  0.3334  1
  Hf  Hf6  1  0.8756  0.8831  0.6944  1
  Hf  Hf7  1  0.9503  0.6124  0.1788  1
  Cr  Cr8  1  0.1255  0.6589  0.4510  1
  Cr  Cr9  1  0.1543  0.8555  0.0821  1
  Cr  Cr10  1  0.3003  0.3569  0.9660  1
  Cr  Cr11  1  0.4023  0.8791  0.3268  1
  Cr  Cr12  1  0.6143  0.8426  0.9567  1
  Cr  Cr13  1  0.6372  0.6603  0.4422  1
  Cr  Cr14  1  0.8019  0.3472  0.9665  1
  Cr  Cr15  1  0.8980  0.1473  0.4615  1
  Cu  Cu16  1  0.1044  0.1020  0.8027  1
  Cu  Cu17  1  0.1254  0.3663  0.2658  1
  Cu  Cu18  1  0.3223  0.9001  0.6338  1
  Cu  Cu19  1  0.4912  0.5854  0.1654  1
  Cu  Cu20  1  0.5876  0.1229  0.1801  1
  Cu  Cu21  1  0.6619  0.3896  0.6733  1
  Cu  Cu22  1  0.8398  0.8715  0.3310  1
  Cu  Cu23  1  0.9400  0.6323  0.7657  1
  S  S24  1  0.0541  0.4886  0.8871  1
  S  S25  1  0.0587  0.2300  0.0252  1
  S  S26  1  0.0829  0.0432  0.6253  1
  S  S27  1  0.1255  0.2847  0.5200  1
  S  S28  1  0.1318  0.7673  0.2730  1
  S  S29  1  0.1579  0.0280  0.3763  1
  S  S30  1  0.1633  0.7764  0.7562  1
  S  S31  1  0.2262  0.4784  0.1289  1
  S  S32  1  0.3149  0.2523  0.7964  1
  S  S33  1  0.3320  0.9607  0.9143  1
  S  S34  1  0.3732  0.7818  0.4934  1
  S  S35  1  0.3892  0.5078  0.6655  1
  S  S36  1  0.3895  0.7109  0.0247  1
  S  S37  1  0.3923  0.2463  0.2959  1
  S  S38  1  0.3954  0.5304  0.4009  1
  S  S39  1  0.4194  0.9560  0.1510  1
  S  S40  1  0.5576  0.2197  0.0181  1
  S  S41  1  0.5608  0.4693  0.9110  1
  S  S42  1  0.5778  0.0190  0.6509  1
  S  S43  1  0.6272  0.7309  0.2704  1
  S  S44  1  0.6369  0.0279  0.3741  1
  S  S45  1  0.6398  0.2785  0.5158  1
  S  S46  1  0.6529  0.7381  0.7960  1
  S  S47  1  0.7350  0.4496  0.1398  1
  S  S48  1  0.8245  0.2676  0.7877  1
  S  S49  1  0.8430  0.9831  0.8788  1
  S  S50  1  0.8642  0.7892  0.5105  1
  S  S51  1  0.8774  0.5345  0.6173  1
  S  S52  1  0.8908  0.7421  0.0296  1
  S  S53  1  0.8939  0.2336  0.2920  1
  S  S54  1  0.9013  0.5320  0.3710  1
  S  S55  1  0.9093  0.9859  0.1552  1
]