data_[Cu96S48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.0693]
_cell_length_b [11.8519]
_cell_length_c [13.3691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2S]
_chemical_formula_sum '[Cu96 S48]'
_cell_volume [2144.7164]
_cell_formula_units_Z [48]
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
[
  Cu  Cu0  4  0.0003  0.5860  0.2824  1
  Cu  Cu1  4  0.0259  0.7046  0.7537  1
  Cu  Cu2  4  0.0594  0.1430  0.5680  1
  Cu  Cu3  4  0.0680  0.1257  0.0590  1
  Cu  Cu4  4  0.1058  0.5777  0.1642  1
  Cu  Cu5  4  0.1290  0.5857  0.6836  1
  Cu  Cu6  4  0.1317  0.5980  0.9518  1
  Cu  Cu7  4  0.1366  0.2492  0.4274  1
  Cu  Cu8  4  0.1787  0.0366  0.8608  1
  Cu  Cu9  4  0.2035  0.7076  0.5632  1
  Cu  Cu10  4  0.2173  0.0617  0.3835  1
  Cu  Cu11  4  0.2351  0.2492  0.1479  1
  Cu  Cu12  4  0.2605  0.7353  0.9090  1
  Cu  Cu13  4  0.2964  0.1943  0.8625  1
  Cu  Cu14  4  0.3035  0.5428  0.1790  1
  Cu  Cu15  4  0.3060  0.5435  0.6710  1
  Cu  Cu16  4  0.3610  0.7353  0.7877  1
  Cu  Cu17  4  0.3770  0.1054  0.3316  1
  Cu  Cu18  4  0.3833  0.0723  0.0613  1
  Cu  Cu19  4  0.3897  0.0917  0.5563  1
  Cu  Cu20  4  0.4242  0.6256  0.4866  1
  Cu  Cu21  4  0.4428  0.6516  0.0065  1
  Cu  Cu22  4  0.4758  0.2088  0.2301  1
  Cu  Cu23  4  0.4984  0.0804  0.7821  1
  S  S24  4  0.0428  0.0832  0.8860  1
  S  S25  4  0.0479  0.7305  0.4162  1
  S  S26  4  0.0604  0.0755  0.4064  1
  S  S27  4  0.1950  0.7381  0.2211  1
  S  S28  4  0.2067  0.0815  0.7126  1
  S  S29  4  0.2084  0.0811  0.2137  1
  S  S30  4  0.2804  0.5825  0.4939  1
  S  S31  4  0.3021  0.5766  0.0142  1
  S  S32  4  0.3055  0.2474  0.0286  1
  S  S33  4  0.4457  0.5691  0.8516  1
  S  S34  4  0.4473  0.5892  0.3344  1
  S  S35  4  0.4520  0.2211  0.8694  1
]