data_K2PSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.06
_cell_length_b   12.62
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   91.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PSe3
_chemical_formula_sum   'K16 P8 Se24'
_cell_volume   1587.02
_cell_formula_units_Z   8
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  0.05  0.28  0.46  1.0
  K  K1  1  0.5  0.49  0.07  1.0
  K  K2  1  0.59  0.82  0.59  1.0
  K  K3  1  0.83  0.65  0.97  1.0
  K  K4  1  0.27  0.8  0.35  1.0
  K  K5  1  0.92  0.97  0.02  1.0
  K  K6  1  0.82  0.34  0.49  1.0
  K  K7  1  0.95  0.65  0.93  1.0
  K  K8  1  0.14  0.96  0.51  1.0
  K  K9  1  0.04  0.96  0.98  1.0
  K  K10  1  0.73  0.65  0.44  1.0
  K  K11  1  1.0  0.3  0.4  1.0
  K  K12  1  0.77  0.6  0.02  1.0
  K  K13  1  0.86  0.32  0.54  1.0
  K  K14  1  0.37  0.13  0.88  1.0
  K  K15  1  0.1  0.01  0.93  1.0
  P  P16  1  0.06  0.1  0.64  1.0
  P  P17  1  0.8  0.52  0.31  1.0
  P  P18  1  0.96  0.21  0.11  1.0
  P  P19  1  0.95  0.95  0.56  1.0
  P  P20  1  0.01  0.26  0.91  1.0
  P  P21  1  0.91  0.67  0.39  1.0
  P  P22  1  0.86  0.36  0.03  1.0
  P  P23  1  0.9  0.4  0.84  1.0
  Se  Se24  1  0.37  0.09  0.9  1.0
  Se  Se25  1  0.4  0.39  0.53  1.0
  Se  Se26  1  0.49  0.53  0.05  1.0
  Se  Se27  1  0.47  0.22  0.42  1.0
  Se  Se28  1  0.43  0.75  0.19  1.0
  Se  Se29  1  0.33  0.44  0.23  1.0
  Se  Se30  1  0.43  0.87  0.76  1.0
  Se  Se31  1  0.53  0.18  0.72  1.0
  Se  Se32  1  0.46  0.56  0.19  1.0
  Se  Se33  1  0.5  0.25  0.28  1.0
  Se  Se34  1  0.4  0.06  0.75  1.0
  Se  Se35  1  0.37  0.36  0.67  1.0
  Se  Se36  1  0.47  0.56  0.5  1.0
  Se  Se37  1  0.3  0.25  0.93  1.0
  Se  Se38  1  0.4  0.06  0.45  1.0
  Se  Se39  1  0.57  0.37  0.02  1.0
  Se  Se40  1  0.4  0.37  0.2  1.0
  Se  Se41  1  0.36  0.68  0.22  1.0
  Se  Se42  1  0.46  0.24  0.75  1.0
  Se  Se43  1  0.5  0.94  0.73  1.0
  Se  Se44  1  0.28  0.4  0.3  1.0
  Se  Se45  1  0.68  0.71  0.18  1.0
  Se  Se46  1  0.58  0.21  0.65  1.0
  Se  Se47  1  0.19  0.9  0.77  1.0

data_K2PSe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.95
_cell_length_b   12.62
_cell_length_c   14.06
_cell_angle_alpha   90.0
_cell_angle_beta   91.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   K2PSe3
_chemical_formula_sum   'K16 P8 Se24'
_cell_volume   1587.02
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.15  0.11  1.0
  K  K1  2  0.04  0.16  0.98  1.0
  K  K2  2  0.04  0.8  0.84  1.0
  K  K3  2  0.09  0.68  0.57  1.0
  K  K4  2  0.38  0.99  0.34  1.0
  K  K5  2  0.43  0.49  0.07  1.0
  K  K6  2  0.47  0.85  0.8  1.0
  K  K7  2  0.48  0.47  0.11  1.0
  P  P8  2  0.06  0.55  0.92  1.0
  P  P9  2  0.14  0.4  0.03  1.0
  P  P10  2  0.34  0.71  0.87  1.0
  P  P11  2  0.41  0.86  0.98  1.0
  Se  Se12  2  0.05  0.56  0.63  1.0
  Se  Se13  2  0.08  0.72  0.56  1.0
  Se  Se14  2  0.2  0.9  0.75  1.0
  Se  Se15  2  0.22  0.94  0.5  1.0
  Se  Se16  2  0.22  0.75  0.53  1.0
  Se  Se17  2  0.23  0.56  0.47  1.0
  Se  Se18  2  0.25  0.87  0.43  1.0
  Se  Se19  2  0.26  0.63  0.4  1.0
  Se  Se20  2  0.31  0.44  0.56  1.0
  Se  Se21  2  0.32  0.6  0.35  1.0
  Se  Se22  2  0.45  0.41  0.54  1.0
  Se  Se23  2  0.48  0.25  0.46  1.0

K K K K K K K K K K K K K K K K P P P P P P P P Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se
K K K K K K K K K K K K K K K K P P P P P P P P Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 0 11 - o o 0 16 o o o 1 26 o o o 1 32 o o o 1 39 o o o 2 43 o o o 3 12 o o + 3 7 o o o 4 41 o o o 5 9 + o - 6 13 o o o 6 17 o o o 8 19 - o o 8 16 o + o 8 47 o o o 9 15 o + o 10 45 o o o 10 17 o o o 10 21 o o o 12 17 o o o 12 45 o o o 14 24 o o o 14 34 o o o 14 37 o o o 15 16 o o o 15 47 o - o 16 19 - - o 17 21 o o o 18 20 + o - 22 23 o o - 24 34 o o o 25 35 o o o 25 36 o o o 26 32 o o o 27 33 o o o 27 38 o o o 28 41 o o o 29 44 o o o 29 40 o o o 30 43 o o o 31 46 o o o 31 42 o o o 32 36 o o o 34 38 o o o 
K2PSe3 crystallizes in the triclinic P-1 space group. There are eight inequivalent K sites. In the first K site, K(1) is bonded in a distorted bent 120 degrees geometry to one K(7) and one P(1) atom. The K(1)-K(7) bond length is 0.86 Å. The K(1)-P(1) bond length is 2.77 Å. In the second K site, K(2) is bonded in a distorted single-bond geometry to one Se(1), one Se(5), one Se(8), and one Se(9) atom. The K(2)-Se(1) bond length is 0.52 Å. The K(2)-Se(5) bond length is 1.50 Å. The K(2)-Se(8) bond length is 1.87 Å. The K(2)-Se(9) bond length is 2.32 Å. In the third K site, K(3) is bonded in a distorted single-bond geometry to one Se(10) and one Se(7) atom. The K(3)-Se(10) bond length is 2.32 Å. The K(3)-Se(7) bond length is 3.85 Å. In the fourth K site, K(4) is bonded in a 2-coordinate geometry to one K(5) and one K(8) atom. The K(4)-K(5) bond length is 1.77 Å. The K(4)-K(8) bond length is 1.14 Å. In the fifth K site, K(5) is bonded in an L-shaped geometry to one K(4) and one P(2) atom. The K(5)-P(2) bond length is 3.26 Å. In the sixth K site, K(6) is bonded in a 3-coordinate geometry to one P(1), one P(3), one Se(12), and one Se(7) atom. The K(6)-P(1) bond length is 2.31 Å. The K(6)-P(3) bond length is 2.62 Å. The K(6)-Se(12) bond length is 2.58 Å. The K(6)-Se(7) bond length is 3.91 Å. In the seventh K site, K(7) is bonded in a distorted bent 120 degrees geometry to one K(1) and one P(2) atom. The K(7)-P(2) bond length is 2.87 Å. In the eighth K site, K(8) is bonded in a 3-coordinate geometry to one K(4), one P(1), one P(4), and one Se(12) atom. The K(8)-P(1) bond length is 2.87 Å. The K(8)-P(4) bond length is 3.33 Å. The K(8)-Se(12) bond length is 2.33 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one K(1), one K(6), and one K(8) atom. In the second P site, P(2) is bonded in a 1-coordinate geometry to one K(5), one K(7), and two equivalent P(4) atoms. There is one shorter (1.96 Å) and one longer (2.50 Å) P(2)-P(4) bond length. In the third P site, P(3) is bonded in a distorted single-bond geometry to one K(6) atom. In the fourth P site, P(4) is bonded in a 3-coordinate geometry to one K(8) and two equivalent P(2) atoms. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one K(2) and one Se(5) atom. The Se(1)-Se(5) bond length is 1.38 Å. In the second Se site, Se(2) is bonded in a 1-coordinate geometry to one Se(6) and one Se(7) atom. The Se(2)-Se(6) bond length is 1.38 Å. The Se(2)-Se(7) bond length is 2.30 Å. In the third Se site, Se(3) is bonded in a 1-coordinate geometry to one Se(10) atom. The Se(3)-Se(10) bond length is 1.35 Å. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one Se(11) and one Se(9) atom. The Se(4)-Se(11) bond length is 1.04 Å. The Se(4)-Se(9) bond length is 1.35 Å. In the fifth Se site, Se(5) is bonded in a 2-coordinate geometry to one K(2), one Se(1), one Se(10), and one Se(7) atom. The Se(5)-Se(10) bond length is 2.10 Å. The Se(5)-Se(7) bond length is 2.71 Å. In the sixth Se site, Se(6) is bonded in a distorted water-like geometry to one Se(2) and one Se(9) atom. The Se(6)-Se(9) bond length is 2.11 Å. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one K(3), one K(6), one Se(2), and one Se(5) atom. In the eighth Se site, Se(8) is bonded in a single-bond geometry to one K(2) atom. In the ninth Se site, Se(9) is bonded in a 2-coordinate geometry to one K(2), one Se(4), and one Se(6) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to one K(3), one Se(3), and one Se(5) atom. In the eleventh Se site, Se(11) is bonded in a single-bond geometry to one Se(4) atom. In the twelfth Se site, Se(12) is bonded in a water-like geometry to one K(6) and one K(8) atom.