data_Rb4Fe2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66
_cell_length_b   8.49
_cell_length_c   10.48
_cell_angle_alpha   78.19
_cell_angle_beta   83.53
_cell_angle_gamma   80.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb4Fe2S5
_chemical_formula_sum   'Rb8 Fe4 S10'
_cell_volume   655.38
_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
  Rb  Rb0  1  0.73  0.97  0.49  1.0
  Rb  Rb1  1  0.5  0.39  0.73  1.0
  Rb  Rb2  1  0.73  0.21  0.34  1.0
  Rb  Rb3  1  0.49  0.14  0.88  1.0
  Rb  Rb4  1  0.81  0.56  0.01  1.0
  Rb  Rb5  1  0.42  0.8  0.21  1.0
  Rb  Rb6  1  0.4  0.55  0.89  1.0
  Rb  Rb7  1  0.83  0.81  0.33  1.0
  Fe  Fe8  1  0.56  0.93  0.97  1.0
  Fe  Fe9  1  0.66  0.42  0.25  1.0
  Fe  Fe10  1  0.48  0.06  0.07  1.0
  Fe  Fe11  1  0.75  0.29  0.14  1.0
  S  S12  1  0.7  0.62  0.76  1.0
  S  S13  1  0.53  0.73  0.46  1.0
  S  S14  1  0.64  0.05  0.77  1.0
  S  S15  1  0.59  0.31  0.45  1.0
  S  S16  1  0.82  0.23  0.11  1.0
  S  S17  1  0.41  0.12  0.11  1.0
  S  S18  1  0.26  0.68  0.88  1.0
  S  S19  1  0.97  0.68  0.33  1.0
  S  S20  1  0.44  0.37  0.22  1.0
  S  S21  1  0.79  0.99  0.0  1.0

data_Rb4Fe2S5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.66
_cell_length_b   8.49
_cell_length_c   10.48
_cell_angle_alpha   78.19
_cell_angle_beta   83.53
_cell_angle_gamma   80.57
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Rb4Fe2S5
_chemical_formula_sum   'Rb8 Fe4 S10'
_cell_volume   655.38
_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
  Rb  Rb0  2  0.29  0.37  0.78  1.0
  Rb  Rb1  2  0.3  0.62  0.1  1.0
  Rb  Rb2  2  0.38  0.96  0.77  1.0
  Rb  Rb3  2  0.39  0.21  0.62  1.0
  Fe  Fe4  2  0.36  0.89  0.96  1.0
  Fe  Fe5  2  0.45  0.76  0.86  1.0
  S  S6  2  0.14  0.5  0.77  1.0
  S  S7  2  0.29  0.95  1.0  1.0
  S  S8  2  0.32  0.19  0.11  1.0
  S  S9  2  0.41  0.56  0.35  1.0
  S  S10  2  0.48  0.13  0.34  1.0

Rb Rb Rb Rb Rb Rb Rb Rb Fe Fe Fe Fe S S S S S S S S S S
Rb4Fe2S5 crystallizes in the triclinic P-1 space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to one Rb(2), one Rb(4), two equivalent S(1), and two equivalent S(2) atoms. The Rb(1)-Rb(2) bond length is 2.38 Å. The Rb(1)-Rb(4) bond length is 2.36 Å. There is one shorter (2.78 Å) and one longer (3.64 Å) Rb(1)-S(1) bond length. There is one shorter (2.90 Å) and one longer (3.13 Å) Rb(1)-S(2) bond length. In the second Rb site, Rb(2) is bonded in a 3-coordinate geometry to one Rb(1), one Fe(1), one Fe(2), and one S(2) atom. The Rb(2)-Fe(1) bond length is 1.85 Å. The Rb(2)-Fe(2) bond length is 2.03 Å. The Rb(2)-S(2) bond length is 1.69 Å. In the third Rb site, Rb(3) is bonded in a 7-coordinate geometry to one Fe(2), two equivalent Fe(1), one S(1), one S(3), one S(4), and one S(5) atom. The Rb(3)-Fe(2) bond length is 2.46 Å. There is one shorter (2.72 Å) and one longer (3.41 Å) Rb(3)-Fe(1) bond length. The Rb(3)-S(1) bond length is 2.76 Å. The Rb(3)-S(3) bond length is 2.72 Å. The Rb(3)-S(4) bond length is 3.76 Å. The Rb(3)-S(5) bond length is 3.60 Å. In the fourth Rb site, Rb(4) is bonded in a distorted single-bond geometry to one Rb(1), one S(1), and one S(4) atom. The Rb(4)-S(1) bond length is 2.60 Å. The Rb(4)-S(4) bond length is 1.43 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one Rb(2), two equivalent Rb(3), one Fe(2), one S(2), and one S(5) atom. The Fe(1)-Fe(2) bond length is 1.73 Å. The Fe(1)-S(2) bond length is 2.13 Å. The Fe(1)-S(5) bond length is 1.96 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Rb(2), one Rb(3), one Fe(1), and one S(3) atom. The Fe(2)-S(3) bond length is 0.79 Å. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Rb(3), one Rb(4), and two equivalent Rb(1) atoms. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one Fe(1) atom. In the third S site, S(3) is bonded in a single-bond geometry to one Rb(3) and one Fe(2) atom. In the fourth S site, S(4) is bonded in a single-bond geometry to one Rb(3) and one Rb(4) atom. In the fifth S site, S(5) is bonded in a distorted single-bond geometry to one Rb(3) and one Fe(1) atom.