data__CSD_CIF_FOJFOZ

_audit_creation_method	'Created with Diamond v2.0'

_audit_creation_date	03-04-29

_audit_update_record	03-04-29

_chemical_formula_sum	'C3 H6 Hg O S2'

_chemical_formula_weight	322.790

_cell_length_a	 7.102(1)

_cell_length_b	 6.875(3)

_cell_length_c	14.739(2)

_cell_angle_alpha	90.000

_cell_angle_beta	90.000

_cell_angle_gamma	90.000

_cell_volume	719.7(3)

_cell_formula_units_Z	4

_symmetry_int_tables_number	62

_symmetry_space_group_name_H-M	'P n m a'

_symmetry_space_group_name_Hall	'-P_2ac_2n'



loop_

_atom_type_symbol

_atom_type_oxidation_number

_atom_type_radius_bond

	?	1.200

	?	1.200

	?	1.200

	?	1.200

	?	1.200

	?	1.200

	?	1.200

	?	1.200

	?	1.200

	?	1.200

	?	1.200





loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_Wyckoff_symbol

_atom_site_attached_hydrogens

_atom_site_calc_flag

_atom_site_thermal_displace_type

_atom_site_u_iso_or_equiv

Hg(1) Hg  0.1140  0.2500  0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg -0.1140  0.7500 -0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg -0.1140 -0.2500 -0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg  0.1140  1.2500  0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg -0.8860  1.2500  0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg -1.1140  0.7500 -0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg -1.1140 -0.2500 -0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg  0.8860 -0.2500 -0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg  0.1140 -0.7500  0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg -0.8860  0.2500  0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg  0.8860  0.7500 -0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg -1.8860  0.2500  0.0674  1.000 4 c 1 calc Uiso  0.00000

Hg(1) Hg -0.8860 -0.7500  0.0674  1.000 4 c 1 calc Uiso  0.00000

C(1) C  0.2177(1)  0.2500  0.1963(1)  1.000 4 c ? d Uiso  0.00000

C(1) C -0.2177(1)  0.7500 -0.1963(1)  1.000 4 c ? d Uiso  0.00000

C(1) C -0.2177(1) -0.2500 -0.1963(1)  1.000 4 c ? d Uiso  0.00000

C(1) C -1.2177(1)  0.7500 -0.1963(1)  1.000 4 c ? d Uiso  0.00000

C(1) C -0.7823(1)  0.2500  0.1963(1)  1.000 4 c ? d Uiso  0.00000

C(1) C -1.2177(1) -0.2500 -0.1963(1)  1.000 4 c ? d Uiso  0.00000

S(1) S  0.014(3)  0.2500 -0.088(2)  1.000 4 c ? d Uiso  0.00000

S(1) S -0.014(3)  0.7500  0.088(2)  1.000 4 c ? d Uiso  0.00000

S(1) S -0.014(3) -0.2500  0.088(2)  1.000 4 c ? d Uiso  0.00000

S(1) S  0.014(3)  1.2500 -0.088(2)  1.000 4 c ? d Uiso  0.00000

S(1) S  0.014(3) -0.7500 -0.088(2)  1.000 4 c ? d Uiso  0.00000

S(1) S -1.014(3)  0.7500  0.088(2)  1.000 4 c ? d Uiso  0.00000

S(1) S -1.014(3) -0.2500  0.088(2)  1.000 4 c ? d Uiso  0.00000

S(1) S -0.986(3)  1.2500 -0.088(2)  1.000 4 c ? d Uiso  0.00000

S(1) S -0.986(3)  0.2500 -0.088(2)  1.000 4 c ? d Uiso  0.00000

S(1) S -0.986(3) -0.7500 -0.088(2)  1.000 4 c ? d Uiso  0.00000

S(2) S -0.3303(7)  0.2500  0.0310(4)  1.000 4 c ? d Uiso  0.00000

S(2) S  0.6697(7)  0.2500  0.0310(4)  1.000 4 c ? d Uiso  0.00000

S(2) S  0.3303(7)  0.7500 -0.0310(4)  1.000 4 c ? d Uiso  0.00000

S(2) S -0.6697(7)  0.7500 -0.0310(4)  1.000 4 c ? d Uiso  0.00000

S(2) S  0.3303(7) -0.2500 -0.0310(4)  1.000 4 c ? d Uiso  0.00000

S(2) S -0.6697(7) -0.2500 -0.0310(4)  1.000 4 c ? d Uiso  0.00000

S(2) S -1.3303(7)  0.2500  0.0310(4)  1.000 4 c ? d Uiso  0.00000

S(2) S -1.6697(7)  0.7500 -0.0310(4)  1.000 4 c ? d Uiso  0.00000

S(2) S -1.6697(7) -0.2500 -0.0310(4)  1.000 4 c ? d Uiso  0.00000

C(2) C -0.2257(7)  0.2500 -0.0678(4)  1.000 4 c ? d Uiso  0.00000

C(2) C  0.2257(7)  0.7500  0.0678(4)  1.000 4 c ? d Uiso  0.00000

C(2) C  0.2257(7) -0.2500  0.0678(4)  1.000 4 c ? d Uiso  0.00000

C(2) C -0.7743(7)  0.7500  0.0678(4)  1.000 4 c ? d Uiso  0.00000

C(2) C -0.7743(7) -0.2500  0.0678(4)  1.000 4 c ? d Uiso  0.00000

C(2) C -1.2257(7)  0.2500 -0.0678(4)  1.000 4 c ? d Uiso  0.00000

O(1) O -0.317(3)  0.2500 -0.1493(11)  1.000 4 c ? d Uiso  0.00000

O(1) O  0.317(3)  0.7500  0.1493(11)  1.000 4 c ? d Uiso  0.00000

O(1) O  0.317(3) -0.2500  0.1493(11)  1.000 4 c ? d Uiso  0.00000

O(1) O -0.683(3)  0.7500  0.1493(11)  1.000 4 c ? d Uiso  0.00000

O(1) O -0.683(3) -0.2500  0.1493(11)  1.000 4 c ? d Uiso  0.00000

O(1) O -1.317(3)  0.2500 -0.1493(11)  1.000 4 c ? d Uiso  0.00000

C(3) C -0.525(2)  0.2500 -0.1476(9)  1.000 4 c ? d Uiso  0.00000

C(3) C  0.525(2)  0.7500  0.1476(9)  1.000 4 c ? d Uiso  0.00000

C(3) C -0.475(2)  0.7500  0.1476(9)  1.000 4 c ? d Uiso  0.00000

C(3) C -0.475(2) -0.2500  0.1476(9)  1.000 4 c ? d Uiso  0.00000

C(3) C  0.525(2) -0.2500  0.1476(9)  1.000 4 c ? d Uiso  0.00000

C(3) C -1.525(2)  0.2500 -0.1476(9)  1.000 4 c ? d Uiso  0.00000

H(1) H  0.1162  0.2477  0.2383  1.000 8 d ? calc Uiso  0.00000

H(2) H  0.2944  0.1383  0.2050  1.000 8 d ? calc Uiso  0.00000

H(3) H  0.2908  0.3639  0.2057  1.000 8 d ? calc Uiso  0.00000

H(4) H -0.3514  0.7523 -0.1944  1.000 8 d ? calc Uiso  0.00000

H(5) H -0.1733  0.8617 -0.2276  1.000 8 d ? calc Uiso  0.00000

H(6) H -0.1768  0.6361 -0.2270  1.000 8 d ? calc Uiso  0.00000

H(7) H -0.3514 -0.2477 -0.1944  1.000 8 d ? calc Uiso  0.00000

H(8) H -0.1733 -0.1383 -0.2276  1.000 8 d ? calc Uiso  0.00000

H(9) H -0.1768 -0.3639 -0.2270  1.000 8 d ? calc Uiso  0.00000

H(10) H -1.3514  0.7523 -0.1944  1.000 8 d ? calc Uiso  0.00000

H(11) H -1.1733  0.8617 -0.2276  1.000 8 d ? calc Uiso  0.00000

H(12) H -1.1768  0.6361 -0.2270  1.000 8 d ? calc Uiso  0.00000

H(13) H -0.8838  0.2477  0.2383  1.000 8 d ? calc Uiso  0.00000

H(14) H -0.7056  0.1383  0.2050  1.000 8 d ? calc Uiso  0.00000

H(15) H -0.7092  0.3639  0.2057  1.000 8 d ? calc Uiso  0.00000

H(16) H -1.3514 -0.2477 -0.1944  1.000 8 d ? calc Uiso  0.00000

H(17) H -1.1733 -0.1383 -0.2276  1.000 8 d ? calc Uiso  0.00000

H(18) H -1.1768 -0.3639 -0.2270  1.000 8 d ? calc Uiso  0.00000

H(19) H -0.5669  0.2523 -0.0865  1.000 8 d ? calc Uiso  0.00000

H(20) H -0.5702  0.3617 -0.1785  1.000 8 d ? calc Uiso  0.00000

H(21) H -0.5701  0.1361 -0.1767  1.000 8 d ? calc Uiso  0.00000

H(22) H  0.5712  0.7477  0.2080  1.000 8 d ? calc Uiso  0.00000

H(23) H  0.5680  0.6383  0.1159  1.000 8 d ? calc Uiso  0.00000

H(24) H  0.5680  0.8639  0.1178  1.000 8 d ? calc Uiso  0.00000

H(25) H -0.4288  0.7477  0.2080  1.000 8 d ? calc Uiso  0.00000

H(26) H -0.4320  0.6383  0.1159  1.000 8 d ? calc Uiso  0.00000

H(27) H -0.4320  0.8639  0.1178  1.000 8 d ? calc Uiso  0.00000

H(28) H -0.4288 -0.2523  0.2080  1.000 8 d ? calc Uiso  0.00000

H(29) H -0.4320 -0.3617  0.1159  1.000 8 d ? calc Uiso  0.00000

H(30) H -0.4320 -0.1361  0.1178  1.000 8 d ? calc Uiso  0.00000

H(31) H  0.5712 -0.2523  0.2080  1.000 8 d ? calc Uiso  0.00000

H(32) H  0.5680 -0.3617  0.1159  1.000 8 d ? calc Uiso  0.00000

H(33) H  0.5680 -0.1361  0.1178  1.000 8 d ? calc Uiso  0.00000

H(34) H -1.5669  0.2523 -0.0865  1.000 8 d ? calc Uiso  0.00000

H(35) H -1.5702  0.3617 -0.1785  1.000 8 d ? calc Uiso  0.00000

H(36) H -1.5701  0.1361 -0.1767  1.000 8 d ? calc Uiso  0.00000





loop_

_geom_contact_atom_site_symbol_1

_geom_contact_atom_site_symbol_2

_geom_contact_site_symmetry_1

_geom_contact_site_symmetry_2

_geom_contact_distance

_geom_contact_publ_flag

O(1) Hg(1)

S(2) Hg(1)

Hg(1) S(2)

S(2) Hg(1)

Hg(1) S(2)

Hg(1) S(2)

Hg(1) Hg(1)

S(2) Hg(1)

S(2) Hg(1)

S(1) Hg(1)

S(1) Hg(1)

Hg(1) S(1)

Hg(1) Hg(1)

Hg(1) S(2)