data_Yb6Fe2S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   33.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   147.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6Fe2S11
_chemical_formula_sum   'Yb12 Fe4 S22'
_cell_volume   781.82
_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  0.85  0.01  0.37  1.0
  Yb  Yb1  1  0.85  0.99  0.46  1.0
  Yb  Yb2  1  0.85  0.04  0.02  1.0
  Yb  Yb3  1  0.85  0.96  0.81  1.0
  Yb  Yb4  1  0.85  0.04  0.72  1.0
  Yb  Yb5  1  0.85  0.96  0.1  1.0
  Yb  Yb6  1  0.0  0.0  0.91  1.0
  Yb  Yb7  1  0.0  0.0  0.0  1.0
  Yb  Yb8  1  0.85  0.8  0.95  1.0
  Yb  Yb9  1  0.85  0.2  0.88  1.0
  Yb  Yb10  1  0.85  0.8  0.79  1.0
  Yb  Yb11  1  0.85  0.2  0.03  1.0
  Fe  Fe12  1  0.85  0.06  0.49  1.0
  Fe  Fe13  1  0.85  0.94  0.34  1.0
  Fe  Fe14  1  0.85  0.06  0.25  1.0
  Fe  Fe15  1  0.85  0.94  0.57  1.0
  S  S16  1  0.85  0.5  0.96  1.0
  S  S17  1  0.85  0.5  0.86  1.0
  S  S18  1  0.85  0.5  0.77  1.0
  S  S19  1  0.85  0.5  0.05  1.0
  S  S20  1  0.85  0.07  0.53  1.0
  S  S21  1  0.85  0.93  0.29  1.0
  S  S22  1  0.85  0.07  0.2  1.0
  S  S23  1  0.85  0.93  0.62  1.0
  S  S24  1  0.85  0.77  0.37  1.0
  S  S25  1  0.85  0.23  0.46  1.0
  S  S26  1  0.85  0.99  0.16  1.0
  S  S27  1  0.85  0.01  0.66  1.0
  S  S28  1  0.85  0.99  0.57  1.0
  S  S29  1  0.85  0.01  0.25  1.0
  S  S30  1  0.85  0.72  0.18  1.0
  S  S31  1  0.85  0.28  0.64  1.0
  S  S32  1  0.85  0.72  0.55  1.0
  S  S33  1  0.85  0.28  0.27  1.0
  S  S34  1  0.85  0.09  0.25  1.0
  S  S35  1  0.85  0.91  0.57  1.0
  S  S36  1  0.85  0.09  0.49  1.0
  S  S37  1  0.85  0.91  0.34  1.0

data_Yb6Fe2S11
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   6.53
_cell_length_c   33.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6Fe2S11
_chemical_formula_sum   'Yb12 Fe4 S22'
_cell_volume   781.82
_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  0.0  1.0
  Yb  Yb1  1  0.0  0.0  0.91  1.0
  Yb  Yb2  1  0.01  0.85  0.46  1.0
  Yb  Yb3  1  0.04  0.88  0.1  1.0
  Yb  Yb4  1  0.04  0.88  0.81  1.0
  Yb  Yb5  1  0.2  0.04  0.79  1.0
  Yb  Yb6  1  0.2  0.04  0.95  1.0
  Yb  Yb7  1  0.8  0.65  0.03  1.0
  Yb  Yb8  1  0.8  0.65  0.88  1.0
  Yb  Yb9  1  0.96  0.81  0.02  1.0
  Yb  Yb10  1  0.96  0.81  0.72  1.0
  Yb  Yb11  1  0.99  0.84  0.37  1.0
  Fe  Fe12  1  0.06  0.9  0.34  1.0
  Fe  Fe13  1  0.06  0.9  0.57  1.0
  Fe  Fe14  1  0.94  0.79  0.25  1.0
  Fe  Fe15  1  0.94  0.79  0.49  1.0
  S  S16  1  0.01  0.85  0.16  1.0
  S  S17  1  0.01  0.85  0.57  1.0
  S  S18  1  0.07  0.91  0.29  1.0
  S  S19  1  0.07  0.91  0.62  1.0
  S  S20  1  0.09  0.94  0.34  1.0
  S  S21  1  0.09  0.94  0.57  1.0
  S  S22  1  0.23  0.07  0.37  1.0
  S  S23  1  0.28  0.13  0.18  1.0
  S  S24  1  0.28  0.13  0.55  1.0
  S  S25  1  0.5  0.35  0.05  1.0
  S  S26  1  0.5  0.35  0.86  1.0
  S  S27  1  0.5  0.35  0.77  1.0
  S  S28  1  0.5  0.35  0.96  1.0
  S  S29  1  0.72  0.56  0.27  1.0
  S  S30  1  0.72  0.56  0.64  1.0
  S  S31  1  0.77  0.62  0.46  1.0
  S  S32  1  0.91  0.75  0.25  1.0
  S  S33  1  0.91  0.75  0.49  1.0
  S  S34  1  0.93  0.78  0.2  1.0
  S  S35  1  0.93  0.78  0.53  1.0
  S  S36  1  0.99  0.84  0.25  1.0
  S  S37  1  0.99  0.84  0.66  1.0

Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Fe Fe Fe Fe S S S S S S S S S S S S S S S S S S S S S S
Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Fe Fe Fe Fe S S S S S S S S S S S S S S S S S S S S S S 0 37 o - o 0 13 o - o 0 24 o - o 1 36 o + o 1 12 o + o 1 25 o + o 2 11 o o o 2 7 + o o 3 10 o o o 4 27 o o o 5 26 o o o 6 8 - - o 8 16 o o o 9 17 o o o 10 18 o o o 11 19 o o o 12 36 o o o 12 25 o o o 13 37 o o o 13 24 o o o 14 34 o o o 14 21 o - o 14 29 o o o 14 33 o o o 15 35 o o o 15 20 o + o 15 28 o o o 15 32 o o o 20 28 o - o 21 29 o + o 22 26 o - o 23 27 o + o 24 37 o o o 25 36 o o o 26 30 o o o 27 31 o o o 32 35 o o o 33 34 o o o 