data_KHg(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   11.07
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg(PO3)3
_chemical_formula_sum   'K4 Hg4 P12 O36'
_cell_volume   760.52
_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  K4  1  0.51  0.29  0.98  1.0
  K  K5  1  0.28  0.79  0.14  1.0
  K  K6  1  0.3  0.25  0.34  1.0
  K  K7  1  0.06  0.82  0.18  1.0
  Hg  Hg0  1  0.55  0.3  0.68  1.0
  Hg  Hg1  1  0.23  0.77  0.84  1.0
  Hg  Hg2  1  0.34  0.24  0.64  1.0
  Hg  Hg3  1  0.02  0.84  0.48  1.0
  P  P44  1  0.49  0.16  0.03  1.0
  P  P45  1  0.59  0.33  0.6  1.0
  P  P46  1  0.64  0.45  0.75  1.0
  P  P47  1  0.14  0.62  0.59  1.0
  P  P48  1  0.2  0.74  0.44  1.0
  P  P49  1  0.3  0.91  0.87  1.0
  P  P50  1  0.27  0.38  0.29  1.0
  P  P51  1  0.37  0.28  0.72  1.0
  P  P52  1  0.43  0.16  0.57  1.0
  P  P53  1  0.93  0.91  0.72  1.0
  P  P54  1  0.99  0.79  0.88  1.0
  P  P55  1  0.09  0.7  0.45  1.0
  O  O8  1  0.12  0.45  0.73  1.0
  O  O9  1  0.07  0.84  0.03  1.0
  O  O10  1  0.44  0.5  0.11  1.0
  O  O11  1  0.49  0.01  0.89  1.0
  O  O12  1  0.55  0.92  0.41  1.0
  O  O13  1  0.77  0.63  0.62  1.0
  O  O14  1  0.8  0.85  0.97  1.0
  O  O15  1  0.82  0.52  0.88  1.0
  O  O16  1  1.0  0.96  0.59  1.0
  O  O17  1  0.79  0.11  0.75  1.0
  O  O18  1  0.97  0.55  0.04  1.0
  O  O19  1  0.99  0.22  0.12  1.0
  O  O20  1  0.02  0.44  0.46  1.0
  O  O21  1  0.23  0.15  0.25  1.0
  O  O22  1  0.3  0.07  0.73  1.0
  O  O23  1  0.35  0.58  0.95  1.0
  O  O24  1  0.72  0.24  0.88  1.0
  O  O25  1  0.67  0.63  0.57  1.0
  O  O26  1  0.91  0.09  0.58  1.0
  O  O27  1  0.86  0.7  0.28  1.0
  O  O28  1  0.23  0.04  0.2  1.0
  O  O29  1  0.28  0.53  0.43  1.0
  O  O30  1  0.34  0.69  0.91  1.0
  O  O31  1  0.56  0.98  0.7  1.0
  O  O32  1  0.59  0.68  0.35  1.0
  O  O33  1  0.61  0.01  0.44  1.0
  O  O34  1  0.78  0.65  0.73  1.0
  O  O35  1  0.58  0.43  0.57  1.0
  O  O36  1  0.76  0.06  0.28  1.0
  O  O37  1  0.78  0.39  0.19  1.0
  O  O38  1  0.81  0.09  0.86  1.0
  O  O39  1  0.02  0.39  0.07  1.0
  O  O40  1  0.09  0.54  0.59  1.0
  O  O41  1  0.14  0.03  0.36  1.0
  O  O42  1  0.51  0.37  0.44  1.0
  O  O43  1  0.46  0.98  0.74  1.0

data_KHg(PO3)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.58
_cell_length_b   11.07
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg(PO3)3
_chemical_formula_sum   'K4 Hg4 P12 O36'
_cell_volume   760.52
_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  0.06  0.82  0.18  1.0
  K  K1  1  0.28  0.79  0.14  1.0
  K  K2  1  0.3  0.25  0.34  1.0
  K  K3  1  0.51  0.29  0.98  1.0
  Hg  Hg4  1  0.02  0.84  0.48  1.0
  Hg  Hg5  1  0.23  0.77  0.84  1.0
  Hg  Hg6  1  0.34  0.24  0.64  1.0
  Hg  Hg7  1  0.55  0.3  0.68  1.0
  P  P8  1  0.09  0.7  0.45  1.0
  P  P9  1  0.14  0.62  0.59  1.0
  P  P10  1  0.2  0.74  0.44  1.0
  P  P11  1  0.27  0.38  0.29  1.0
  P  P12  1  0.3  0.91  0.87  1.0
  P  P13  1  0.37  0.28  0.72  1.0
  P  P14  1  0.43  0.16  0.57  1.0
  P  P15  1  0.49  0.16  0.03  1.0
  P  P16  1  0.59  0.33  0.6  1.0
  P  P17  1  0.64  0.45  0.75  1.0
  P  P18  1  0.93  0.91  0.72  1.0
  P  P19  1  0.99  0.79  0.88  1.0
  O  O20  1  0.02  0.44  0.46  1.0
  O  O21  1  0.02  0.39  0.07  1.0
  O  O22  1  0.07  0.84  0.03  1.0
  O  O23  1  0.09  0.54  0.59  1.0
  O  O24  1  0.12  0.45  0.73  1.0
  O  O25  1  0.14  0.03  0.36  1.0
  O  O26  1  0.23  0.04  0.2  1.0
  O  O27  1  0.23  0.15  0.25  1.0
  O  O28  1  0.28  0.53  0.43  1.0
  O  O29  1  0.3  0.07  0.73  1.0
  O  O30  1  0.34  0.69  0.91  1.0
  O  O31  1  0.35  0.58  0.95  1.0
  O  O32  1  0.44  0.5  0.11  1.0
  O  O33  1  0.46  0.98  0.74  1.0
  O  O34  1  0.49  0.01  0.89  1.0
  O  O35  1  0.51  0.37  0.44  1.0
  O  O36  1  0.55  0.92  0.41  1.0
  O  O37  1  0.56  0.98  0.7  1.0
  O  O38  1  0.58  0.43  0.57  1.0
  O  O39  1  0.59  0.68  0.35  1.0
  O  O40  1  0.61  0.01  0.44  1.0
  O  O41  1  0.67  0.63  0.57  1.0
  O  O42  1  0.72  0.24  0.88  1.0
  O  O43  1  0.76  0.06  0.28  1.0
  O  O44  1  0.77  0.63  0.62  1.0
  O  O45  1  0.78  0.39  0.19  1.0
  O  O46  1  0.78  0.65  0.73  1.0
  O  O47  1  0.79  0.11  0.75  1.0
  O  O48  1  0.8  0.85  0.97  1.0
  O  O49  1  0.81  0.09  0.86  1.0
  O  O50  1  0.82  0.52  0.88  1.0
  O  O51  1  0.86  0.7  0.28  1.0
  O  O52  1  0.91  0.09  0.58  1.0
  O  O53  1  0.97  0.55  0.04  1.0
  O  O54  1  0.99  0.22  0.12  1.0
  O  O55  1  1.0  0.96  0.59  1.0

K K K K Hg Hg Hg Hg P P P P P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
KHg(PO3)3 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a distorted L-shaped geometry to one P(1), one O(17), one O(3), one O(30), and two equivalent O(32) atoms. The K(1)-P(1) bond length is 1.55 Å. The K(1)-O(17) bond length is 1.78 Å. The K(1)-O(3) bond length is 2.91 Å. The K(1)-O(30) bond length is 3.27 Å. There is one shorter (3.14 Å) and one longer (3.24 Å) K(1)-O(32) bond length. In the second K site, K(2) is bonded in a distorted single-bond geometry to one K(4), one O(2), one O(25), and one O(3) atom. The K(2)-K(4) bond length is 1.37 Å. The K(2)-O(2) bond length is 1.78 Å. The K(2)-O(25) bond length is 3.39 Å. The K(2)-O(3) bond length is 3.36 Å. In the third K site, K(3) is bonded in a 3-coordinate geometry to one P(7), one O(13), one O(14), one O(34), and one O(35) atom. The K(3)-P(7) bond length is 1.55 Å. The K(3)-O(13) bond length is 3.01 Å. The K(3)-O(14) bond length is 1.59 Å. The K(3)-O(34) bond length is 2.59 Å. The K(3)-O(35) bond length is 2.17 Å. In the fourth K site, K(4) is bonded in a 4-coordinate geometry to one K(2), one O(2), one O(20), one O(21), one O(29), and one O(34) atom. The K(4)-O(2) bond length is 1.83 Å. The K(4)-O(20) bond length is 2.17 Å. The K(4)-O(21) bond length is 2.59 Å. The K(4)-O(29) bond length is 3.35 Å. The K(4)-O(34) bond length is 3.25 Å. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted bent 120 degrees geometry to one P(2), one P(3), one P(8), and one O(10) atom. The Hg(1)-P(2) bond length is 1.09 Å. The Hg(1)-P(3) bond length is 1.93 Å. The Hg(1)-P(8) bond length is 1.11 Å. The Hg(1)-O(10) bond length is 2.63 Å. In the second Hg site, Hg(2) is bonded in a distorted trigonal non-coplanar geometry to one P(11), one P(6), and one O(23) atom. The Hg(2)-P(11) bond length is 1.46 Å. The Hg(2)-P(6) bond length is 1.64 Å. The Hg(2)-O(23) bond length is 1.36 Å. In the third Hg site, Hg(3) is bonded in a 2-coordinate geometry to one P(8), one P(9), and one O(15) atom. The Hg(3)-P(8) bond length is 1.16 Å. The Hg(3)-P(9) bond length is 1.31 Å. The Hg(3)-O(15) bond length is 2.21 Å. In the fourth Hg site, Hg(4) is bonded in a 4-coordinate geometry to one P(12), one P(5), one O(34), and one O(9) atom. The Hg(4)-P(12) bond length is 1.64 Å. The Hg(4)-P(5) bond length is 1.49 Å. The Hg(4)-O(34) bond length is 2.65 Å. The Hg(4)-O(9) bond length is 1.99 Å. There are twelve inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one K(1) atom. In the second P site, P(2) is bonded in a distorted bent 120 degrees geometry to one Hg(1), one O(28), and one O(35) atom. The P(2)-O(28) bond length is 1.16 Å. The P(2)-O(35) bond length is 2.04 Å. In the third P site, P(3) is bonded in a 4-coordinate geometry to one Hg(1), one O(27), one O(28), and one O(8) atom. The P(3)-O(27) bond length is 2.33 Å. The P(3)-O(28) bond length is 2.31 Å. The P(3)-O(8) bond length is 2.02 Å. In the fourth P site, P(4) is bonded in a single-bond geometry to one P(12), one O(33), and one O(6) atom. The P(4)-P(12) bond length is 2.00 Å. The P(4)-O(33) bond length is 0.93 Å. The P(4)-O(6) bond length is 2.13 Å. In the fifth P site, P(5) is bonded in a 2-coordinate geometry to one Hg(4), one P(12), and one O(25) atom. The P(5)-P(12) bond length is 0.82 Å. The P(5)-O(25) bond length is 2.50 Å. In the sixth P site, P(6) is bonded in a 3-coordinate geometry to one Hg(2), one O(36), and one O(4) atom. The P(6)-O(36) bond length is 1.94 Å. The P(6)-O(4) bond length is 1.49 Å. In the seventh P site, P(7) is bonded in a single-bond geometry to one K(3) and one O(35) atom. The P(7)-O(35) bond length is 2.30 Å. In the eighth P site, P(8) is bonded in a 2-coordinate geometry to one Hg(1), one Hg(3), and one O(1) atom. The P(8)-O(1) bond length is 2.32 Å. In the ninth P site, P(9) is bonded in a distorted single-bond geometry to one Hg(3) and one O(26) atom. The P(9)-O(26) bond length is 2.45 Å. In the tenth P site, P(10) is bonded in a 1-coordinate geometry to one O(10), one O(24), and one O(9) atom. The P(10)-O(10) bond length is 2.33 Å. The P(10)-O(24) bond length is 2.24 Å. The P(10)-O(9) bond length is 1.78 Å. In the eleventh P site, P(11) is bonded in a 3-coordinate geometry to one Hg(2), one O(2), and one O(7) atom. The P(11)-O(2) bond length is 2.04 Å. The P(11)-O(7) bond length is 1.65 Å. In the twelfth P site, P(12) is bonded in a 5-coordinate geometry to one Hg(4), one P(4), one P(5), one O(20), and one O(22) atom. The P(12)-O(20) bond length is 2.40 Å. The P(12)-O(22) bond length is 2.14 Å. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(8) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(2), one K(4), and one P(11) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one K(1) and one K(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(6) and one O(36) atom. The O(4)-O(36) bond length is 1.79 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one O(26) atom. The O(5)-O(26) bond length is 1.11 Å. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one P(4), one O(18), and one O(27) atom. The O(6)-O(18) bond length is 0.78 Å. The O(6)-O(27) bond length is 1.35 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(11) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Hg(4), one P(10), and one O(19) atom. The O(9)-O(19) bond length is 1.50 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Hg(1), one P(10), and one O(31) atom. The O(10)-O(31) bond length is 1.35 Å. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one O(32) atom. The O(11)-O(32) bond length is 1.88 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one O(32) atom. The O(12)-O(32) bond length is 1.97 Å. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one K(3), one O(22), and one O(33) atom. The O(13)-O(22) bond length is 1.76 Å. The O(13)-O(33) bond length is 2.01 Å. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one K(3), one O(21), and one O(34) atom. The O(14)-O(21) bond length is 1.37 Å. The O(14)-O(34) bond length is 1.97 Å. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Hg(3) and one O(36) atom. The O(15)-O(36) bond length is 1.30 Å. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one O(23) atom. The O(16)-O(23) bond length is 1.37 Å. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one K(1) and one O(31) atom. The O(17)-O(31) bond length is 1.67 Å. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one O(6) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one O(9) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one K(4), one P(12), and one O(25) atom. The O(20)-O(25) bond length is 1.74 Å. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one K(4), one O(14), and one O(34) atom. The O(21)-O(34) bond length is 2.03 Å. In the twenty-second O site, O(22) is bonded in a 1-coordinate geometry to one P(12) and one O(13) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Hg(2) and one O(16) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one P(10) and one O(36) atom. The O(24)-O(36) bond length is 0.78 Å. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one K(2), one P(5), and one O(20) atom. In the twenty-sixth O site, O(26) is bonded in a 2-coordinate geometry to one P(9) and one O(5) atom. In the twenty-seventh O site, O(27) is bonded in an L-shaped geometry to one P(3) and one O(6) atom. In the twenty-eighth O site, O(28) is bonded in a single-bond geometry to one P(2), one P(3), and one O(35) atom. The O(28)-O(35) bond length is 1.72 Å. In the twenty-ninth O site, O(29) is bonded in a distorted single-bond geometry to one K(4) atom. In the thirtieth O site, O(30) is bonded in a 2-coordinate geometry to one K(1) and one O(32) atom. The O(30)-O(32) bond length is 2.09 Å. In the thirty-first O site, O(31) is bonded in a 2-coordinate geometry to one O(10) and one O(17) atom. In the thirty-second O site, O(32) is bonded in a 5-coordinate geometry to two equivalent K(1), one O(11), one O(12), and one O(30) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one P(4) and one O(13) atom. In the thirty-fourth O site, O(34) is bonded in a 5-coordinate geometry to one K(3), one K(4), one Hg(4), one O(14), and one O(21) atom. In the thirty-fifth O site, O(35) is bonded in a 4-coordinate geometry to one K(3), one P(2), one P(7), and one O(28) atom. In the thirty-sixth O site, O(36) is bonded in a 4-coordinate geometry to one P(6), one O(15), one O(24), and one O(4) atom.