data_CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   19.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuS2
_chemical_formula_sum   'Cu8 S16'
_cell_volume   493.38
_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
  Cu  Cu0  1  0.0  0.0  0.32  1.0
  Cu  Cu1  1  0.0  0.0  0.52  1.0
  Cu  Cu2  1  0.0  0.0  0.4  1.0
  Cu  Cu3  1  0.0  0.0  0.44  1.0
  Cu  Cu4  1  0.0  0.09  0.15  1.0
  Cu  Cu5  1  0.68  0.55  0.69  1.0
  Cu  Cu6  1  0.68  0.55  0.07  1.0
  Cu  Cu7  1  0.0  0.09  0.77  1.0
  S  S8  1  0.0  0.09  0.7  1.0
  S  S9  1  0.68  0.55  0.14  1.0
  S  S10  1  0.68  0.55  0.78  1.0
  S  S11  1  0.0  0.09  0.06  1.0
  S  S12  1  0.34  0.32  0.92  1.0
  S  S13  1  0.68  0.0  0.92  1.0
  S  S14  1  0.66  0.32  0.92  1.0
  S  S15  1  0.34  0.32  0.0  1.0
  S  S16  1  0.68  0.0  0.0  1.0
  S  S17  1  0.66  0.32  0.0  1.0
  S  S18  1  0.76  0.81  0.88  1.0
  S  S19  1  0.0  0.66  0.88  1.0
  S  S20  1  0.24  0.81  0.88  1.0
  S  S21  1  0.92  0.83  0.96  1.0
  S  S22  1  0.68  0.98  0.96  1.0
  S  S23  1  0.44  0.83  0.96  1.0

data_CuS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   19.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuS2
_chemical_formula_sum   'Cu8 S16'
_cell_volume   493.38
_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
  Cu  Cu0  1  -0.0  0.09  0.15  1.0
  Cu  Cu1  1  -0.0  0.09  0.77  1.0
  Cu  Cu2  1  0.0  0.0  0.32  1.0
  Cu  Cu3  1  0.0  0.0  0.4  1.0
  Cu  Cu4  1  0.0  0.0  0.44  1.0
  Cu  Cu5  1  0.0  0.0  0.52  1.0
  Cu  Cu6  1  0.68  0.55  0.07  1.0
  Cu  Cu7  1  0.68  0.55  0.69  1.0
  S  S8  1  -0.0  0.66  0.88  1.0
  S  S9  1  -0.0  0.09  0.06  1.0
  S  S10  1  -0.0  0.09  0.7  1.0
  S  S11  1  0.24  0.81  0.88  1.0
  S  S12  1  0.34  0.32  0.0  1.0
  S  S13  1  0.34  0.32  0.92  1.0
  S  S14  1  0.44  0.83  0.96  1.0
  S  S15  1  0.66  0.32  0.0  1.0
  S  S16  1  0.66  0.32  0.92  1.0
  S  S17  1  0.68  0.0  0.0  1.0
  S  S18  1  0.68  0.0  0.92  1.0
  S  S19  1  0.68  0.55  0.14  1.0
  S  S20  1  0.68  0.55  0.78  1.0
  S  S21  1  0.68  0.98  0.96  1.0
  S  S22  1  0.76  0.81  0.88  1.0
  S  S23  1  0.92  0.83  0.96  1.0

Cu Cu Cu Cu Cu Cu Cu Cu S S S S S S S S S S S S S S S S
Cu Cu Cu Cu Cu Cu Cu Cu S S S S S S S S S S S S S S S S 0 2 o o o 1 3 o o o 2 3 o o o 4 11 o o o 5 10 o o o 6 9 o o o 6 17 o o o 7 8 o o o 10 18 o o o 11 16 - o o 11 21 - - - 11 15 o o o 12 15 o o + 12 14 o o o 13 22 o - o 13 14 o o o 13 18 o - o 13 21 o - o 14 19 + o o 14 17 o o + 15 17 o o o 16 22 o - - 16 17 o o o 16 21 o - - 18 19 + o o 18 21 o o o 19 20 o o o 19 21 - o o 21 22 o o o 22 23 o o o 