data_Yb(CuS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   7.49
_cell_length_c   7.49
_cell_angle_alpha   51.88
_cell_angle_beta   51.88
_cell_angle_gamma   51.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(CuS)3
_chemical_formula_sum   'Yb2 Cu6 S6'
_cell_volume   240.07
_cell_formula_units_Z   2
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
  Yb  Yb0  1  0.0  0.0  0.46  1.0
  Yb  Yb1  1  0.0  0.0  0.92  1.0
  Cu  Cu2  1  0.07  0.89  0.83  1.0
  Cu  Cu3  1  0.83  0.98  0.83  1.0
  Cu  Cu4  1  0.1  0.13  0.83  1.0
  Cu  Cu5  1  0.9  0.87  0.56  1.0
  Cu  Cu6  1  0.17  0.02  0.56  1.0
  Cu  Cu7  1  0.93  0.11  0.56  1.0
  S  S8  1  0.1  0.11  0.24  1.0
  S  S9  1  0.81  0.99  0.24  1.0
  S  S10  1  0.09  0.9  0.24  1.0
  S  S11  1  0.91  0.1  0.15  1.0
  S  S12  1  0.19  0.01  0.15  1.0
  S  S13  1  0.9  0.89  0.15  1.0

data_Yb(CuS)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   7.49
_cell_angle_alpha   64.06
_cell_angle_beta   64.06
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Yb(CuS)3
_chemical_formula_sum   'Yb2 Cu6 S6'
_cell_volume   240.07
_cell_formula_units_Z   2
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
  Yb  Yb0  2  0.0  0.23  0.27  1.0
  Cu  Cu1  2  0.02  0.87  0.44  1.0
  Cu  Cu2  2  0.11  0.87  0.59  1.0
  Cu  Cu3  2  0.13  0.13  0.13  1.0
  S  S4  2  0.01  0.46  0.84  1.0
  S  S5  2  0.1  0.46  0.03  1.0
  S  S6  2  0.11  0.54  0.75  1.0

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