data_Cs2Mn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.7
_cell_length_b   9.7
_cell_length_c   9.7
_cell_angle_alpha   143.17
_cell_angle_beta   105.96
_cell_angle_gamma   85.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Mn3S4
_chemical_formula_sum   'Cs4 Mn6 S8'
_cell_volume   508.8
_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
  Cs  Cs0  1  0.52  0.4  0.0  1.0
  Cs  Cs1  1  0.45  0.44  0.0  1.0
  Cs  Cs2  1  0.61  0.4  0.11  1.0
  Cs  Cs3  1  0.55  0.44  0.11  1.0
  Mn  Mn4  1  0.0  0.0  0.56  1.0
  Mn  Mn5  1  0.0  0.0  0.67  1.0
  Mn  Mn6  1  0.06  0.63  0.56  1.0
  Mn  Mn7  1  0.06  0.37  0.56  1.0
  Mn  Mn8  1  0.0  0.47  0.56  1.0
  Mn  Mn9  1  0.0  0.21  0.56  1.0
  S  S10  1  0.74  0.42  0.78  1.0
  S  S11  1  0.8  0.42  0.22  1.0
  S  S12  1  0.33  0.58  0.22  1.0
  S  S13  1  0.33  0.42  0.89  1.0
  S  S14  1  0.74  0.26  0.89  1.0
  S  S15  1  0.74  0.42  0.22  1.0
  S  S16  1  0.26  0.42  0.89  1.0
  S  S17  1  0.33  0.42  0.33  1.0

data_Cs2Mn3S4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.13
_cell_length_b   9.7
_cell_length_c   9.7
_cell_angle_alpha   74.04
_cell_angle_beta   71.58
_cell_angle_gamma   71.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Mn3S4
_chemical_formula_sum   'Cs4 Mn6 S8'
_cell_volume   508.8
_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
  Cs  Cs0  1  0.48  0.52  0.4  1.0
  Cs  Cs1  1  0.5  0.61  0.29  1.0
  Cs  Cs2  1  0.55  0.45  0.44  1.0
  Cs  Cs3  1  0.56  0.55  0.32  1.0
  Mn  Mn4  1  0.49  0.06  0.82  1.0
  Mn  Mn5  1  0.49  0.06  0.07  1.0
  Mn  Mn6  1  0.56  -0.0  0.91  1.0
  Mn  Mn7  1  0.56  -0.0  0.65  1.0
  Mn  Mn8  1  0.56  -0.0  0.44  1.0
  Mn  Mn9  1  0.67  -0.0  0.33  1.0
  S  S10  1  0.01  0.33  0.09  1.0
  S  S11  1  0.04  0.74  0.64  1.0
  S  S12  1  0.15  0.74  0.37  1.0
  S  S13  1  0.42  0.8  0.2  1.0
  S  S14  1  0.48  0.74  0.2  1.0
  S  S15  1  0.56  0.33  0.53  1.0
  S  S16  1  0.63  0.26  0.53  1.0
  S  S17  1  0.9  0.33  0.36  1.0

Cs Cs Cs Cs Mn Mn Mn Mn Mn Mn S S S S S S S S
Cs Cs Cs Cs Mn Mn Mn Mn Mn Mn S S S S S S S S 0 1 o o o 0 14 o o - 1 12 o o o 2 3 o o o 2 14 o o - 3 12 o o o 4 5 o o o 4 9 o o o 6 8 o o o 7 8 o o o 7 9 o o o 10 14 o o o 11 15 o o o 11 14 o o - 12 16 o o - 12 13 o o - 12 17 o o o 13 16 o o o 14 15 o o + 
Cs2Mn3S4 crystallizes in the triclinic P1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), one S(1), and one S(5) atom. The Cs(1)-Cs(2) bond length is 0.67 Å. The Cs(1)-Cs(4) bond length is 0.81 Å. The Cs(1)-S(1) bond length is 3.50 Å. The Cs(1)-S(5) bond length is 2.47 Å. In the second Cs site, Cs(2) is bonded in a distorted single-bond geometry to one Cs(1), one S(3), and one S(4) atom. The Cs(2)-S(3) bond length is 2.12 Å. The Cs(2)-S(4) bond length is 1.33 Å. In the third Cs site, Cs(3) is bonded in a distorted single-bond geometry to one Cs(4), one S(5), and one S(6) atom. The Cs(3)-Cs(4) bond length is 0.67 Å. The Cs(3)-S(5) bond length is 2.12 Å. The Cs(3)-S(6) bond length is 1.33 Å. In the fourth Cs site, Cs(4) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(3), one S(3), and one S(8) atom. The Cs(4)-S(3) bond length is 2.47 Å. The Cs(4)-S(8) bond length is 3.50 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(6), and one S(7) atom. The Mn(1)-Mn(2) bond length is 1.08 Å. The Mn(1)-Mn(6) bond length is 2.04 Å. The Mn(1)-S(7) bond length is 3.06 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Mn(1), one Mn(3), and one S(5) atom. The Mn(2)-Mn(3) bond length is 2.88 Å. The Mn(2)-S(5) bond length is 3.29 Å. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one Mn(2), one Mn(5), one S(2), and one S(8) atom. The Mn(3)-Mn(5) bond length is 1.72 Å. The Mn(3)-S(2) bond length is 2.61 Å. The Mn(3)-S(8) bond length is 3.24 Å. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to one Mn(5) and one Mn(6) atom. The Mn(4)-Mn(5) bond length is 1.08 Å. The Mn(4)-Mn(6) bond length is 1.72 Å. In the fifth Mn site, Mn(5) is bonded in a 2-coordinate geometry to one Mn(3) and one Mn(4) atom. In the sixth Mn site, Mn(6) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(4), one S(1), and one S(7) atom. The Mn(6)-S(1) bond length is 3.24 Å. The Mn(6)-S(7) bond length is 2.61 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Cs(1), one Mn(6), and one S(5) atom. The S(1)-S(5) bond length is 2.46 Å. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Mn(3), one S(5), and one S(6) atom. The S(2)-S(5) bond length is 2.05 Å. The S(2)-S(6) bond length is 0.62 Å. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Cs(2), one Cs(4), one S(7), and one S(8) atom. The S(3)-S(7) bond length is 2.05 Å. The S(3)-S(8) bond length is 2.46 Å. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Cs(2) and one S(7) atom. The S(4)-S(7) bond length is 0.62 Å. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), one Mn(2), one S(1), and one S(2) atom. In the sixth S site, S(6) is bonded in a 2-coordinate geometry to one Cs(3) and one S(2) atom. In the seventh S site, S(7) is bonded in a 2-coordinate geometry to one Mn(1), one Mn(6), one S(3), and one S(4) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Cs(4), one Mn(3), and one S(3) atom.