data_GdCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   7.05
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   97.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdCuS2
_chemical_formula_sum   'Gd4 Cu4 S8'
_cell_volume   302.14
_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
  Gd  Gd4  1  0.78  0.87  0.32  1.0
  Gd  Gd5  1  0.17  0.34  0.02  1.0
  Gd  Gd6  1  0.32  0.71  0.67  1.0
  Gd  Gd7  1  0.71  0.18  0.37  1.0
  Cu  Cu0  1  0.49  0.1  0.39  1.0
  Cu  Cu1  1  0.45  0.63  0.96  1.0
  Cu  Cu2  1  0.04  0.42  0.74  1.0
  Cu  Cu3  1  0.99  0.95  0.3  1.0
  S  S8  1  0.72  0.6  0.01  1.0
  S  S9  1  0.77  0.45  0.68  1.0
  S  S10  1  0.62  0.71  0.47  1.0
  S  S11  1  0.32  0.23  0.88  1.0
  S  S12  1  0.26  0.93  0.36  1.0
  S  S13  1  0.23  0.12  0.33  1.0
  S  S14  1  0.16  0.81  0.81  1.0
  S  S15  1  0.86  0.34  0.23  1.0

data_GdCuS2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.41
_cell_length_b   6.76
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.82
_symmetry_Int_Tables_number   2
_chemical_formula_structural   GdCuS2
_chemical_formula_sum   'Gd4 Cu4 S8'
_cell_volume   302.14
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Gd  Gd0  2  0.04  0.48  0.34  1.0
  Gd  Gd1  2  0.42  0.18  0.82  1.0
  Cu  Cu2  2  0.25  0.46  0.42  1.0
  Cu  Cu3  2  0.29  0.89  0.9  1.0
  S  S4  2  0.02  0.83  0.93  1.0
  S  S5  2  0.12  0.38  0.81  1.0
  S  S6  2  0.42  0.97  0.29  1.0
  S  S7  2  0.48  0.49  0.6  1.0

Gd Gd Gd Gd Cu Cu Cu Cu S S S S S S S S
Gd Gd Gd Gd Cu Cu Cu Cu S S S S S S S S 0 7 o o o 0 10 o o o 1 11 o o - 2 14 o o o 3 4 o o o 3 15 o o o 4 13 o o o 5 8 o o + 6 9 - o o 7 12 + o o 12 13 o + o 