The material structure described by CsBaPS4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one S(3), three equivalent S(2), and six equivalent S(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(2), three equivalent S(3), and four equivalent S(1) atoms. P(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 6-coordinate geometry to three equivalent Cs(1), two equivalent Ba(1), and one P(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Ba(1), and one P(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cs(1), three equivalent Ba(1), and one P(1) atom. is represented by the CIF card [CIF]
data_CsBaPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.947
_cell_length_b   10.244
_cell_length_c   11.985
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   852.896
_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  0.250  0.859  0.928  1.0
  Cs  Cs1  1  0.250  0.641  0.428  1.0
  Cs  Cs2  1  0.750  0.141  0.072  1.0
  Cs  Cs3  1  0.750  0.359  0.572  1.0
  Ba  Ba4  1  0.250  0.400  0.851  1.0
  Ba  Ba5  1  0.250  0.100  0.351  1.0
  Ba  Ba6  1  0.750  0.600  0.149  1.0
  Ba  Ba7  1  0.750  0.900  0.649  1.0
  P  P8  1  0.250  0.116  0.676  1.0
  P  P9  1  0.250  0.384  0.176  1.0
  P  P10  1  0.750  0.884  0.324  1.0
  P  P11  1  0.750  0.616  0.824  1.0
  S  S12  1  0.009  0.127  0.775  1.0
  S  S13  1  0.491  0.373  0.275  1.0
  S  S14  1  0.509  0.873  0.225  1.0
  S  S15  1  0.991  0.627  0.725  1.0
  S  S16  1  0.991  0.873  0.225  1.0
  S  S17  1  0.509  0.627  0.725  1.0
  S  S18  1  0.491  0.127  0.775  1.0
  S  S19  1  0.009  0.373  0.275  1.0
  S  S20  1  0.250  0.275  0.571  1.0
  S  S21  1  0.250  0.225  0.071  1.0
  S  S22  1  0.750  0.725  0.429  1.0
  S  S23  1  0.750  0.775  0.929  1.0
  S  S24  1  0.250  0.944  0.588  1.0
  S  S25  1  0.250  0.556  0.088  1.0
  S  S26  1  0.750  0.056  0.412  1.0
  S  S27  1  0.750  0.444  0.912  1.0
[/CIF]
.
The material structure described by CsBaPS4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one S(3), three equivalent S(2), and six equivalent S(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(2), three equivalent S(3), and four equivalent S(1) atoms. P(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 6-coordinate geometry to three equivalent Cs(1), two equivalent Ba(1), and one P(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Ba(1), and one P(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cs(1), three equivalent Ba(1), and one P(1) atom. is represented by the CIF card [CIF]
data_CsBaPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.947
_cell_length_b   10.244
_cell_length_c   11.985
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   852.896
_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  0.250  0.859  0.928  1.0
  Cs  Cs1  1  0.250  0.641  0.428  1.0
  Cs  Cs2  1  0.750  0.141  0.072  1.0
  Cs  Cs3  1  0.750  0.359  0.572  1.0
  Ba  Ba4  1  0.250  0.400  0.851  1.0
  Ba  Ba5  1  0.250  0.100  0.351  1.0
  Ba  Ba6  1  0.750  0.600  0.149  1.0
  Ba  Ba7  1  0.750  0.900  0.649  1.0
  P  P8  1  0.250  0.116  0.676  1.0
  P  P9  1  0.250  0.384  0.176  1.0
  P  P10  1  0.750  0.884  0.324  1.0
  P  P11  1  0.750  0.616  0.824  1.0
  S  S12  1  0.009  0.127  0.775  1.0
  S  S13  1  0.491  0.373  0.275  1.0
  S  S14  1  0.509  0.873  0.225  1.0
  S  S15  1  0.991  0.627  0.725  1.0
  S  S16  1  0.991  0.873  0.225  1.0
  S  S17  1  0.509  0.627  0.725  1.0
  S  S18  1  0.491  0.127  0.775  1.0
  S  S19  1  0.009  0.373  0.275  1.0
  S  S20  1  0.250  0.275  0.571  1.0
  S  S21  1  0.250  0.225  0.071  1.0
  S  S22  1  0.750  0.725  0.429  1.0
  S  S23  1  0.750  0.775  0.929  1.0
  S  S24  1  0.250  0.944  0.588  1.0
  S  S25  1  0.250  0.556  0.088  1.0
  S  S26  1  0.750  0.056  0.412  1.0
  S  S27  1  0.750  0.444  0.912  1.0
[/CIF]
.