data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   10.74
_cell_length_c   12.56
_cell_angle_alpha   110.23
_cell_angle_beta   90.25
_cell_angle_gamma   92.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnS3
_chemical_formula_sum   'Ca6 Sn6 S18'
_cell_volume   883.99
_cell_formula_units_Z   6
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
  Ca  Ca0  1  0.71  0.03  0.41  1.0
  Ca  Ca1  1  0.04  0.05  0.51  1.0
  Ca  Ca2  1  0.42  0.05  0.15  1.0
  Ca  Ca3  1  0.71  0.12  0.28  1.0
  Ca  Ca4  1  0.8  0.7  0.87  1.0
  Ca  Ca5  1  0.47  0.59  0.64  1.0
  Sn  Sn6  1  0.2  0.1  0.31  1.0
  Sn  Sn7  1  0.51  0.07  0.45  1.0
  Sn  Sn8  1  0.22  0.73  0.18  1.0
  Sn  Sn9  1  0.16  0.48  0.04  1.0
  Sn  Sn10  1  0.81  0.65  0.43  1.0
  Sn  Sn11  1  0.81  0.91  0.91  1.0
  S  S12  1  0.11  0.41  0.25  1.0
  S  S13  1  0.11  0.79  0.58  1.0
  S  S14  1  0.96  0.04  0.76  1.0
  S  S15  1  0.33  0.18  0.49  1.0
  S  S16  1  0.45  0.77  0.83  1.0
  S  S17  1  0.7  0.95  0.56  1.0
  S  S18  1  0.71  0.14  0.37  1.0
  S  S19  1  0.92  0.28  0.12  1.0
  S  S20  1  0.26  0.41  0.59  1.0
  S  S21  1  0.28  0.45  0.23  1.0
  S  S22  1  0.1  0.48  0.33  1.0
  S  S23  1  0.56  0.47  0.09  1.0
  S  S24  1  0.41  0.43  0.96  1.0
  S  S25  1  0.38  0.04  0.2  1.0
  S  S26  1  0.98  0.99  0.54  1.0
  S  S27  1  0.87  0.53  0.4  1.0
  S  S28  1  0.46  0.82  0.57  1.0
  S  S29  1  0.88  0.06  0.17  1.0

data_CaSnS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.99
_cell_length_b   10.74
_cell_length_c   12.56
_cell_angle_alpha   110.23
_cell_angle_beta   90.25
_cell_angle_gamma   92.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnS3
_chemical_formula_sum   'Ca6 Sn6 S18'
_cell_volume   883.99
_cell_formula_units_Z   6
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
  Ca  Ca0  1  0.04  0.05  0.51  1.0
  Ca  Ca1  1  0.42  0.05  0.15  1.0
  Ca  Ca2  1  0.47  0.59  0.64  1.0
  Ca  Ca3  1  0.71  0.03  0.41  1.0
  Ca  Ca4  1  0.71  0.12  0.28  1.0
  Ca  Ca5  1  0.8  0.7  0.87  1.0
  Sn  Sn6  1  0.16  0.48  0.04  1.0
  Sn  Sn7  1  0.2  0.1  0.31  1.0
  Sn  Sn8  1  0.22  0.73  0.18  1.0
  Sn  Sn9  1  0.51  0.07  0.45  1.0
  Sn  Sn10  1  0.81  0.91  0.91  1.0
  Sn  Sn11  1  0.81  0.65  0.43  1.0
  S  S12  1  0.1  0.48  0.33  1.0
  S  S13  1  0.11  0.41  0.25  1.0
  S  S14  1  0.11  0.79  0.58  1.0
  S  S15  1  0.26  0.41  0.59  1.0
  S  S16  1  0.28  0.45  0.23  1.0
  S  S17  1  0.33  0.18  0.49  1.0
  S  S18  1  0.38  0.04  0.2  1.0
  S  S19  1  0.41  0.43  0.96  1.0
  S  S20  1  0.45  0.77  0.83  1.0
  S  S21  1  0.46  0.82  0.57  1.0
  S  S22  1  0.56  0.47  0.09  1.0
  S  S23  1  0.7  0.95  0.56  1.0
  S  S24  1  0.71  0.14  0.37  1.0
  S  S25  1  0.87  0.53  0.4  1.0
  S  S26  1  0.88  0.06  0.17  1.0
  S  S27  1  0.92  0.28  0.12  1.0
  S  S28  1  0.96  0.04  0.76  1.0
  S  S29  1  0.98  0.99  0.54  1.0

Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S
Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S 0 18 o o o 0 7 o o o 0 17 o - o 1 26 - - o 1 14 - o o 2 25 o o o 3 18 o o o 3 29 o o o 4 11 o o o 4 16 o o o 5 20 o o o 5 16 o o o 6 25 o o o 7 15 o o o 8 9 o o o 8 23 o o o 8 21 o o o 8 25 o + o 9 24 o o - 10 27 o o o 10 13 + o o 11 14 o + o 11 16 o o o 12 22 o o o 12 19 - o o 12 21 o o o 13 26 - o o 13 14 - + o 13 28 o o o 14 17 o - o 14 26 o - o 15 20 o o o 17 28 o o o 17 26 o o o 23 24 o o - 
CaSnS3 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Sn(2), one S(6), and one S(7) atom. The Ca(1)-Sn(2) bond length is 1.51 Å. The Ca(1)-S(6) bond length is 2.37 Å. The Ca(1)-S(7) bond length is 1.41 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Sn(1), one S(15), and one S(4) atom. The Ca(2)-Sn(1) bond length is 2.91 Å. The Ca(2)-S(15) bond length is 0.95 Å. The Ca(2)-S(4) bond length is 2.44 Å. In the third Ca site, Ca(3) is bonded in a single-bond geometry to one S(14) atom. The Ca(3)-S(14) bond length is 0.75 Å. In the fourth Ca site, Ca(4) is bonded in a 2-coordinate geometry to one S(18), one S(7), and one S(8) atom. The Ca(4)-S(18) bond length is 1.82 Å. The Ca(4)-S(7) bond length is 1.10 Å. The Ca(4)-S(8) bond length is 3.31 Å. In the fifth Ca site, Ca(5) is bonded in a 2-coordinate geometry to one Sn(6) and one S(5) atom. The Ca(5)-Sn(6) bond length is 2.22 Å. The Ca(5)-S(5) bond length is 2.79 Å. In the sixth Ca site, Ca(6) is bonded in a 3-coordinate geometry to one S(17), one S(5), and one S(9) atom. The Ca(6)-S(17) bond length is 2.90 Å. The Ca(6)-S(5) bond length is 2.50 Å. The Ca(6)-S(9) bond length is 2.28 Å. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to one Ca(2), one S(14), one S(18), and one S(4) atom. The Sn(1)-S(14) bond length is 1.88 Å. The Sn(1)-S(18) bond length is 2.78 Å. The Sn(1)-S(4) bond length is 2.29 Å. In the second Sn site, Sn(2) is bonded in a 2-coordinate geometry to one Ca(1) and one S(4) atom. The Sn(2)-S(4) bond length is 1.66 Å. In the third Sn site, Sn(3) is bonded in a single-bond geometry to one Sn(4) atom. The Sn(3)-Sn(4) bond length is 2.70 Å. In the fourth Sn site, Sn(4) is bonded in a 2-coordinate geometry to one Sn(3), one S(10), one S(12), one S(13), and one S(8) atom. The Sn(4)-S(10) bond length is 2.61 Å. The Sn(4)-S(12) bond length is 2.80 Å. The Sn(4)-S(13) bond length is 2.03 Å. The Sn(4)-S(8) bond length is 3.06 Å. In the fifth Sn site, Sn(5) is bonded in a single-bond geometry to one S(16) and one S(2) atom. The Sn(5)-S(16) bond length is 1.32 Å. The Sn(5)-S(2) bond length is 2.88 Å. In the sixth Sn site, Sn(6) is bonded in a 4-coordinate geometry to one Ca(5), one S(18), one S(3), and one S(5) atom. The Sn(6)-S(18) bond length is 3.07 Å. The Sn(6)-S(3) bond length is 2.90 Å. The Sn(6)-S(5) bond length is 2.88 Å. There are eighteen inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one S(10), one S(11), and one S(8) atom. The S(1)-S(10) bond length is 1.31 Å. The S(1)-S(11) bond length is 1.02 Å. The S(1)-S(8) bond length is 2.17 Å. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Sn(5), one S(15), and one S(17) atom. The S(2)-S(15) bond length is 2.61 Å. The S(2)-S(17) bond length is 2.43 Å. In the third S site, S(3) is bonded in a distorted single-bond geometry to one Sn(6) and one S(15) atom. The S(3)-S(15) bond length is 2.60 Å. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Ca(2), one Sn(1), and one Sn(2) atom. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Ca(5), one Ca(6), and one Sn(6) atom. In the sixth S site, S(6) is bonded in a 1-coordinate geometry to one Ca(1) and one S(17) atom. The S(6)-S(17) bond length is 2.17 Å. In the seventh S site, S(7) is bonded in a bent 120 degrees geometry to one Ca(1) and one Ca(4) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Ca(4), one Sn(4), one S(1), and one S(18) atom. The S(8)-S(18) bond length is 2.64 Å. In the ninth S site, S(9) is bonded in a single-bond geometry to one Ca(6) atom. In the tenth S site, S(10) is bonded in a distorted L-shaped geometry to one Sn(4), one S(1), and one S(12) atom. The S(10)-S(12) bond length is 2.71 Å. In the eleventh S site, S(11) is bonded in a 2-coordinate geometry to one S(1) and one S(16) atom. The S(11)-S(16) bond length is 1.89 Å. In the twelfth S site, S(12) is bonded in a 3-coordinate geometry to one Sn(4), one S(10), and one S(13) atom. The S(12)-S(13) bond length is 1.82 Å. In the thirteenth S site, S(13) is bonded in a distorted L-shaped geometry to one Sn(4) and one S(12) atom. In the fourteenth S site, S(14) is bonded in a distorted single-bond geometry to one Ca(3) and one Sn(1) atom. In the fifteenth S site, S(15) is bonded in a single-bond geometry to one Ca(2), one S(2), and one S(3) atom. In the sixteenth S site, S(16) is bonded in a single-bond geometry to one Sn(5) and one S(11) atom. In the seventeenth S site, S(17) is bonded in a 3-coordinate geometry to one Ca(6), one S(2), and one S(6) atom. In the eighteenth S site, S(18) is bonded in a distorted single-bond geometry to one Ca(4), one Sn(1), one Sn(6), and one S(8) atom.