The crystal structure described by BaSnS2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Sn(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1) and two equivalent Sn(1) atoms to form distorted SBa2Sn2 tetrahedra that share corners with four equivalent S(1)Ba2Sn2 tetrahedra, corners with six equivalent S(2)Ba4Sn trigonal bipyramids, and edges with two equivalent S(2)Ba4Sn trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Ba(1) and one Sn(1) atom to form SBa4Sn trigonal bipyramids that share corners with six equivalent S(1)Ba2Sn2 tetrahedra, corners with four equivalent S(2)Ba4Sn trigonal bipyramids, edges with two equivalent S(1)Ba2Sn2 tetrahedra, and edges with four equivalent S(2)Ba4Sn trigonal bipyramids. is represented by the CIF file [CIF]
data_BaSnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.164
_cell_length_b   6.336
_cell_length_c   12.325
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.361
_symmetry_Int_Tables_number   1
_cell_volume   478.387
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.936  0.239  0.881  1.0
  Ba  Ba1  1  0.064  0.261  0.381  1.0
  Ba  Ba2  1  0.064  0.761  0.119  1.0
  Ba  Ba3  1  0.936  0.739  0.619  1.0
  Sn  Sn4  1  0.456  0.703  0.868  1.0
  Sn  Sn5  1  0.544  0.297  0.132  1.0
  Sn  Sn6  1  0.544  0.797  0.368  1.0
  Sn  Sn7  1  0.456  0.203  0.632  1.0
  S  S8  1  0.424  0.106  0.837  1.0
  S  S9  1  0.576  0.394  0.337  1.0
  S  S10  1  0.576  0.894  0.163  1.0
  S  S11  1  0.424  0.606  0.663  1.0
  S  S12  1  0.869  0.233  0.625  1.0
  S  S13  1  0.869  0.733  0.875  1.0
  S  S14  1  0.131  0.767  0.375  1.0
  S  S15  1  0.131  0.267  0.125  1.0
[/CIF]
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The crystal structure described by BaSnS2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Sn(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1) and two equivalent Sn(1) atoms to form distorted SBa2Sn2 tetrahedra that share corners with four equivalent S(1)Ba2Sn2 tetrahedra, corners with six equivalent S(2)Ba4Sn trigonal bipyramids, and edges with two equivalent S(2)Ba4Sn trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Ba(1) and one Sn(1) atom to form SBa4Sn trigonal bipyramids that share corners with six equivalent S(1)Ba2Sn2 tetrahedra, corners with four equivalent S(2)Ba4Sn trigonal bipyramids, edges with two equivalent S(1)Ba2Sn2 tetrahedra, and edges with four equivalent S(2)Ba4Sn trigonal bipyramids. is represented by the CIF file [CIF]
data_BaSnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.164
_cell_length_b   6.336
_cell_length_c   12.325
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.361
_symmetry_Int_Tables_number   1
_cell_volume   478.387
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.936  0.239  0.881  1.0
  Ba  Ba1  1  0.064  0.261  0.381  1.0
  Ba  Ba2  1  0.064  0.761  0.119  1.0
  Ba  Ba3  1  0.936  0.739  0.619  1.0
  Sn  Sn4  1  0.456  0.703  0.868  1.0
  Sn  Sn5  1  0.544  0.297  0.132  1.0
  Sn  Sn6  1  0.544  0.797  0.368  1.0
  Sn  Sn7  1  0.456  0.203  0.632  1.0
  S  S8  1  0.424  0.106  0.837  1.0
  S  S9  1  0.576  0.394  0.337  1.0
  S  S10  1  0.576  0.894  0.163  1.0
  S  S11  1  0.424  0.606  0.663  1.0
  S  S12  1  0.869  0.233  0.625  1.0
  S  S13  1  0.869  0.733  0.875  1.0
  S  S14  1  0.131  0.767  0.375  1.0
  S  S15  1  0.131  0.267  0.125  1.0
[/CIF]
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