The compound described by CsBa2SnS4Cl crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 10-coordinate geometry to one Sn(1), two equivalent S(2), two equivalent S(4), three equivalent S(1), and two equivalent Cl(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(2), one S(4), two equivalent S(1), two equivalent S(3), and two equivalent Cl(1) atoms. Sn(1) is bonded in a tetrahedral geometry to one Cs(1), 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 in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Ba(2), and one Sn(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), one Ba(2), two equivalent Ba(1), and one Sn(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to two equivalent Cs(1), one Ba(2), two equivalent Ba(1), and one Sn(1) atom. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Ba(1), and two equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_CsBa2SnS4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.974
_cell_length_b   10.122
_cell_length_c   12.782
_cell_angle_alpha   89.123
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1160.944
_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
  Cs  Cs0  1  0.085  0.522  0.172  1.0
  Cs  Cs1  1  0.585  0.478  0.328  1.0
  Cs  Cs2  1  0.915  0.478  0.828  1.0
  Cs  Cs3  1  0.415  0.522  0.672  1.0
  Ba  Ba4  1  0.093  0.980  0.178  1.0
  Ba  Ba5  1  0.593  0.020  0.322  1.0
  Ba  Ba6  1  0.907  0.020  0.822  1.0
  Ba  Ba7  1  0.407  0.980  0.678  1.0
  Ba  Ba8  1  0.101  0.252  0.477  1.0
  Ba  Ba9  1  0.601  0.748  0.023  1.0
  Ba  Ba10  1  0.899  0.748  0.523  1.0
  Ba  Ba11  1  0.399  0.252  0.977  1.0
  Sn  Sn12  1  0.812  0.242  0.100  1.0
  Sn  Sn13  1  0.312  0.758  0.400  1.0
  Sn  Sn14  1  0.188  0.758  0.900  1.0
  Sn  Sn15  1  0.688  0.242  0.600  1.0
  S  S16  1  0.175  0.561  0.441  1.0
  S  S17  1  0.675  0.439  0.059  1.0
  S  S18  1  0.825  0.439  0.559  1.0
  S  S19  1  0.325  0.561  0.941  1.0
  S  S20  1  0.871  0.218  0.284  1.0
  S  S21  1  0.371  0.782  0.216  1.0
  S  S22  1  0.129  0.782  0.716  1.0
  S  S23  1  0.629  0.218  0.784  1.0
  S  S24  1  0.158  0.946  0.437  1.0
  S  S25  1  0.658  0.054  0.063  1.0
  S  S26  1  0.842  0.054  0.563  1.0
  S  S27  1  0.342  0.946  0.937  1.0
  S  S28  1  0.037  0.217  0.000  1.0
  S  S29  1  0.537  0.783  0.500  1.0
  S  S30  1  0.963  0.783  1.000  1.0
  S  S31  1  0.463  0.217  0.500  1.0
  Cl  Cl32  1  0.828  0.785  0.275  1.0
  Cl  Cl33  1  0.328  0.215  0.225  1.0
  Cl  Cl34  1  0.172  0.215  0.725  1.0
  Cl  Cl35  1  0.672  0.785  0.775  1.0
[/CIF]
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The compound described by CsBa2SnS4Cl crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 10-coordinate geometry to one Sn(1), two equivalent S(2), two equivalent S(4), three equivalent S(1), and two equivalent Cl(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(2), one S(4), two equivalent S(1), two equivalent S(3), and two equivalent Cl(1) atoms. Sn(1) is bonded in a tetrahedral geometry to one Cs(1), 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 in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Ba(2), and one Sn(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), one Ba(2), two equivalent Ba(1), and one Sn(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to two equivalent Cs(1), one Ba(2), two equivalent Ba(1), and one Sn(1) atom. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Ba(1), and two equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_CsBa2SnS4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.974
_cell_length_b   10.122
_cell_length_c   12.782
_cell_angle_alpha   89.123
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1160.944
_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
  Cs  Cs0  1  0.085  0.522  0.172  1.0
  Cs  Cs1  1  0.585  0.478  0.328  1.0
  Cs  Cs2  1  0.915  0.478  0.828  1.0
  Cs  Cs3  1  0.415  0.522  0.672  1.0
  Ba  Ba4  1  0.093  0.980  0.178  1.0
  Ba  Ba5  1  0.593  0.020  0.322  1.0
  Ba  Ba6  1  0.907  0.020  0.822  1.0
  Ba  Ba7  1  0.407  0.980  0.678  1.0
  Ba  Ba8  1  0.101  0.252  0.477  1.0
  Ba  Ba9  1  0.601  0.748  0.023  1.0
  Ba  Ba10  1  0.899  0.748  0.523  1.0
  Ba  Ba11  1  0.399  0.252  0.977  1.0
  Sn  Sn12  1  0.812  0.242  0.100  1.0
  Sn  Sn13  1  0.312  0.758  0.400  1.0
  Sn  Sn14  1  0.188  0.758  0.900  1.0
  Sn  Sn15  1  0.688  0.242  0.600  1.0
  S  S16  1  0.175  0.561  0.441  1.0
  S  S17  1  0.675  0.439  0.059  1.0
  S  S18  1  0.825  0.439  0.559  1.0
  S  S19  1  0.325  0.561  0.941  1.0
  S  S20  1  0.871  0.218  0.284  1.0
  S  S21  1  0.371  0.782  0.216  1.0
  S  S22  1  0.129  0.782  0.716  1.0
  S  S23  1  0.629  0.218  0.784  1.0
  S  S24  1  0.158  0.946  0.437  1.0
  S  S25  1  0.658  0.054  0.063  1.0
  S  S26  1  0.842  0.054  0.563  1.0
  S  S27  1  0.342  0.946  0.937  1.0
  S  S28  1  0.037  0.217  0.000  1.0
  S  S29  1  0.537  0.783  0.500  1.0
  S  S30  1  0.963  0.783  1.000  1.0
  S  S31  1  0.463  0.217  0.500  1.0
  Cl  Cl32  1  0.828  0.785  0.275  1.0
  Cl  Cl33  1  0.328  0.215  0.225  1.0
  Cl  Cl34  1  0.172  0.215  0.725  1.0
  Cl  Cl35  1  0.672  0.785  0.775  1.0
[/CIF]
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