The crystal structure described by SnBa2S4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), and three equivalent S(4) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing SBa4Sn trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing SBa4Sn trigonal bipyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), and one Sn(1) atom. In the fourth S site, S(4) is bonded to one Ba(1), three equivalent Ba(2), and one Sn(1) atom to form a mixture of edge and corner-sharing SBa4Sn trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.650
_cell_length_b   8.587
_cell_length_c   12.127
_cell_angle_alpha   67.210
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   830.417
_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  0.807  0.041  0.650  1.0
  Ba  Ba1  1  0.307  0.959  0.850  1.0
  Ba  Ba2  1  0.193  0.959  0.350  1.0
  Ba  Ba3  1  0.693  0.041  0.150  1.0
  Ba  Ba4  1  0.877  0.425  0.835  1.0
  Ba  Ba5  1  0.377  0.575  0.665  1.0
  Ba  Ba6  1  0.123  0.575  0.165  1.0
  Ba  Ba7  1  0.623  0.425  0.335  1.0
  Sn  Sn8  1  0.812  0.700  0.491  1.0
  Sn  Sn9  1  0.312  0.300  0.009  1.0
  Sn  Sn10  1  0.188  0.300  0.509  1.0
  Sn  Sn11  1  0.688  0.700  0.991  1.0
  S  S12  1  0.985  0.247  0.392  1.0
  S  S13  1  0.485  0.753  0.108  1.0
  S  S14  1  0.015  0.753  0.608  1.0
  S  S15  1  0.515  0.247  0.892  1.0
  S  S16  1  0.898  0.730  0.296  1.0
  S  S17  1  0.398  0.270  0.204  1.0
  S  S18  1  0.102  0.270  0.704  1.0
  S  S19  1  0.602  0.730  0.796  1.0
  S  S20  1  0.882  0.912  0.946  1.0
  S  S21  1  0.382  0.088  0.554  1.0
  S  S22  1  0.118  0.088  0.054  1.0
  S  S23  1  0.618  0.912  0.446  1.0
  S  S24  1  0.806  0.429  0.097  1.0
  S  S25  1  0.306  0.571  0.403  1.0
  S  S26  1  0.194  0.571  0.903  1.0
  S  S27  1  0.694  0.429  0.597  1.0
[/CIF]
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The crystal structure described by SnBa2S4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), and three equivalent S(4) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing SBa4Sn trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing SBa4Sn trigonal bipyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), and one Sn(1) atom. In the fourth S site, S(4) is bonded to one Ba(1), three equivalent Ba(2), and one Sn(1) atom to form a mixture of edge and corner-sharing SBa4Sn trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.650
_cell_length_b   8.587
_cell_length_c   12.127
_cell_angle_alpha   67.210
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   830.417
_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  0.807  0.041  0.650  1.0
  Ba  Ba1  1  0.307  0.959  0.850  1.0
  Ba  Ba2  1  0.193  0.959  0.350  1.0
  Ba  Ba3  1  0.693  0.041  0.150  1.0
  Ba  Ba4  1  0.877  0.425  0.835  1.0
  Ba  Ba5  1  0.377  0.575  0.665  1.0
  Ba  Ba6  1  0.123  0.575  0.165  1.0
  Ba  Ba7  1  0.623  0.425  0.335  1.0
  Sn  Sn8  1  0.812  0.700  0.491  1.0
  Sn  Sn9  1  0.312  0.300  0.009  1.0
  Sn  Sn10  1  0.188  0.300  0.509  1.0
  Sn  Sn11  1  0.688  0.700  0.991  1.0
  S  S12  1  0.985  0.247  0.392  1.0
  S  S13  1  0.485  0.753  0.108  1.0
  S  S14  1  0.015  0.753  0.608  1.0
  S  S15  1  0.515  0.247  0.892  1.0
  S  S16  1  0.898  0.730  0.296  1.0
  S  S17  1  0.398  0.270  0.204  1.0
  S  S18  1  0.102  0.270  0.704  1.0
  S  S19  1  0.602  0.730  0.796  1.0
  S  S20  1  0.882  0.912  0.946  1.0
  S  S21  1  0.382  0.088  0.554  1.0
  S  S22  1  0.118  0.088  0.054  1.0
  S  S23  1  0.618  0.912  0.446  1.0
  S  S24  1  0.806  0.429  0.097  1.0
  S  S25  1  0.306  0.571  0.403  1.0
  S  S26  1  0.194  0.571  0.903  1.0
  S  S27  1  0.694  0.429  0.597  1.0
[/CIF]
.