The structure described by SiBa2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(3), three equivalent S(2), and four equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(2), three equivalent S(3), and four equivalent S(1) atoms. Si(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Si(1) atom. In the second S site, S(2) is bonded to one Ba(2), three equivalent Ba(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SBa4Si trigonal bipyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Ba2SiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.823
_cell_length_b   8.984
_cell_length_c   12.255
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   751.196
_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  0.250  0.982  0.328  1.0
  Ba  Ba1  1  0.750  0.018  0.672  1.0
  Ba  Ba2  1  0.250  0.482  0.172  1.0
  Ba  Ba3  1  0.750  0.518  0.828  1.0
  Ba  Ba4  1  0.250  0.632  0.582  1.0
  Ba  Ba5  1  0.750  0.368  0.418  1.0
  Ba  Ba6  1  0.250  0.132  0.918  1.0
  Ba  Ba7  1  0.750  0.868  0.082  1.0
  Si  Si8  1  0.250  0.731  0.924  1.0
  Si  Si9  1  0.250  0.231  0.576  1.0
  Si  Si10  1  0.750  0.769  0.424  1.0
  Si  Si11  1  0.750  0.269  0.076  1.0
  S  S12  1  0.503  0.323  0.648  1.0
  S  S13  1  0.003  0.677  0.352  1.0
  S  S14  1  0.997  0.823  0.852  1.0
  S  S15  1  0.497  0.177  0.148  1.0
  S  S16  1  0.503  0.823  0.852  1.0
  S  S17  1  0.497  0.677  0.352  1.0
  S  S18  1  0.003  0.177  0.148  1.0
  S  S19  1  0.997  0.323  0.648  1.0
  S  S20  1  0.750  0.503  0.094  1.0
  S  S21  1  0.250  0.497  0.906  1.0
  S  S22  1  0.750  0.003  0.406  1.0
  S  S23  1  0.250  0.997  0.594  1.0
  S  S24  1  0.750  0.190  0.913  1.0
  S  S25  1  0.250  0.810  0.087  1.0
  S  S26  1  0.750  0.690  0.587  1.0
  S  S27  1  0.250  0.310  0.413  1.0
[/CIF]
.
The structure described by SiBa2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(3), three equivalent S(2), and four equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(2), three equivalent S(3), and four equivalent S(1) atoms. Si(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Si(1) atom. In the second S site, S(2) is bonded to one Ba(2), three equivalent Ba(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SBa4Si trigonal bipyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Ba2SiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.823
_cell_length_b   8.984
_cell_length_c   12.255
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   751.196
_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  0.250  0.982  0.328  1.0
  Ba  Ba1  1  0.750  0.018  0.672  1.0
  Ba  Ba2  1  0.250  0.482  0.172  1.0
  Ba  Ba3  1  0.750  0.518  0.828  1.0
  Ba  Ba4  1  0.250  0.632  0.582  1.0
  Ba  Ba5  1  0.750  0.368  0.418  1.0
  Ba  Ba6  1  0.250  0.132  0.918  1.0
  Ba  Ba7  1  0.750  0.868  0.082  1.0
  Si  Si8  1  0.250  0.731  0.924  1.0
  Si  Si9  1  0.250  0.231  0.576  1.0
  Si  Si10  1  0.750  0.769  0.424  1.0
  Si  Si11  1  0.750  0.269  0.076  1.0
  S  S12  1  0.503  0.323  0.648  1.0
  S  S13  1  0.003  0.677  0.352  1.0
  S  S14  1  0.997  0.823  0.852  1.0
  S  S15  1  0.497  0.177  0.148  1.0
  S  S16  1  0.503  0.823  0.852  1.0
  S  S17  1  0.497  0.677  0.352  1.0
  S  S18  1  0.003  0.177  0.148  1.0
  S  S19  1  0.997  0.323  0.648  1.0
  S  S20  1  0.750  0.503  0.094  1.0
  S  S21  1  0.250  0.497  0.906  1.0
  S  S22  1  0.750  0.003  0.406  1.0
  S  S23  1  0.250  0.997  0.594  1.0
  S  S24  1  0.750  0.190  0.913  1.0
  S  S25  1  0.250  0.810  0.087  1.0
  S  S26  1  0.750  0.690  0.587  1.0
  S  S27  1  0.250  0.310  0.413  1.0
[/CIF]
.