The crystal structure described by KBaPS4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(3), three equivalent S(2), 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 5-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one P(1) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to one K(1), three equivalent Ba(1), and one P(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.756
_cell_length_b   9.813
_cell_length_c   12.164
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   806.387
_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
  K  K0  1  0.250  0.168  0.622  1.0
  K  K1  1  0.750  0.832  0.378  1.0
  K  K2  1  0.750  0.668  0.878  1.0
  K  K3  1  0.250  0.332  0.122  1.0
  Ba  Ba4  1  0.250  0.620  0.642  1.0
  Ba  Ba5  1  0.750  0.380  0.358  1.0
  Ba  Ba6  1  0.750  0.120  0.858  1.0
  Ba  Ba7  1  0.250  0.880  0.142  1.0
  P  P8  1  0.750  0.103  0.174  1.0
  P  P9  1  0.250  0.603  0.326  1.0
  P  P10  1  0.750  0.397  0.674  1.0
  P  P11  1  0.250  0.897  0.826  1.0
  S  S12  1  0.494  0.604  0.227  1.0
  S  S13  1  0.994  0.396  0.773  1.0
  S  S14  1  0.506  0.104  0.273  1.0
  S  S15  1  0.006  0.896  0.727  1.0
  S  S16  1  0.250  0.070  0.920  1.0
  S  S17  1  0.250  0.430  0.420  1.0
  S  S18  1  0.750  0.930  0.080  1.0
  S  S19  1  0.750  0.570  0.580  1.0
  S  S20  1  0.250  0.779  0.415  1.0
  S  S21  1  0.750  0.221  0.585  1.0
  S  S22  1  0.750  0.279  0.085  1.0
  S  S23  1  0.250  0.721  0.915  1.0
  S  S24  1  0.994  0.104  0.273  1.0
  S  S25  1  0.494  0.896  0.727  1.0
  S  S26  1  0.006  0.604  0.227  1.0
  S  S27  1  0.506  0.396  0.773  1.0
[/CIF]
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The crystal structure described by KBaPS4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(3), three equivalent S(2), 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 5-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one P(1) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to one K(1), three equivalent Ba(1), and one P(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.756
_cell_length_b   9.813
_cell_length_c   12.164
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   806.387
_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
  K  K0  1  0.250  0.168  0.622  1.0
  K  K1  1  0.750  0.832  0.378  1.0
  K  K2  1  0.750  0.668  0.878  1.0
  K  K3  1  0.250  0.332  0.122  1.0
  Ba  Ba4  1  0.250  0.620  0.642  1.0
  Ba  Ba5  1  0.750  0.380  0.358  1.0
  Ba  Ba6  1  0.750  0.120  0.858  1.0
  Ba  Ba7  1  0.250  0.880  0.142  1.0
  P  P8  1  0.750  0.103  0.174  1.0
  P  P9  1  0.250  0.603  0.326  1.0
  P  P10  1  0.750  0.397  0.674  1.0
  P  P11  1  0.250  0.897  0.826  1.0
  S  S12  1  0.494  0.604  0.227  1.0
  S  S13  1  0.994  0.396  0.773  1.0
  S  S14  1  0.506  0.104  0.273  1.0
  S  S15  1  0.006  0.896  0.727  1.0
  S  S16  1  0.250  0.070  0.920  1.0
  S  S17  1  0.250  0.430  0.420  1.0
  S  S18  1  0.750  0.930  0.080  1.0
  S  S19  1  0.750  0.570  0.580  1.0
  S  S20  1  0.250  0.779  0.415  1.0
  S  S21  1  0.750  0.221  0.585  1.0
  S  S22  1  0.750  0.279  0.085  1.0
  S  S23  1  0.250  0.721  0.915  1.0
  S  S24  1  0.994  0.104  0.273  1.0
  S  S25  1  0.494  0.896  0.727  1.0
  S  S26  1  0.006  0.604  0.227  1.0
  S  S27  1  0.506  0.396  0.773  1.0
[/CIF]
.