data_CeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   7.3
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   98.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCuS2
_chemical_formula_sum   'Ce4 Cu4 S8'
_cell_volume   329.95
_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
  Ce  Ce0  1  0.84  0.38  0.36  1.0
  Ce  Ce1  1  0.26  0.02  0.07  1.0
  Ce  Ce2  1  0.36  0.27  0.79  1.0
  Ce  Ce3  1  0.78  0.92  0.5  1.0
  Cu  Cu4  1  0.46  0.8  0.4  1.0
  Cu  Cu5  1  0.64  0.16  0.03  1.0
  Cu  Cu6  1  0.98  0.14  0.83  1.0
  Cu  Cu7  1  0.16  0.49  0.46  1.0
  S  S8  1  0.91  0.01  0.86  1.0
  S  S9  1  0.8  0.45  0.55  1.0
  S  S10  1  0.31  0.8  0.89  1.0
  S  S11  1  0.23  0.65  0.44  1.0
  S  S12  1  0.39  0.64  0.43  1.0
  S  S13  1  0.31  0.49  0.98  1.0
  S  S14  1  0.82  0.85  0.32  1.0
  S  S15  1  0.71  0.29  0.01  1.0

data_CeCuS2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.59
_cell_length_b   6.93
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.04
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CeCuS2
_chemical_formula_sum   'Ce4 Cu4 S8'
_cell_volume   329.95
_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
  Ce  Ce0  2  0.03  0.43  0.73  1.0
  Ce  Ce1  2  0.45  0.14  0.38  1.0
  Cu  Cu2  2  0.17  0.9  0.49  1.0
  Cu  Cu3  2  0.35  0.53  0.84  1.0
  S  S4  2  0.01  0.39  0.2  1.0
  S  S5  2  0.1  0.93  0.36  1.0
  S  S6  2  0.42  0.51  0.01  1.0
  S  S7  2  0.5  0.95  0.15  1.0

Ce Ce Ce Ce Cu Cu Cu Cu S S S S S S S S