#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2013-09-21 at 10:48:19 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.4 # Request file : c:\wingx\files\archive.reqdat # CIF files read : ba2hgs5 #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2013-09-21 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_update_record ? #------------------ AUTHOR DETAILS -------------------------------------------# # Name and address of author for correspondence _publ_contact_author_name 'Mercouri G. Kanazidis.' _publ_contact_author_address ; Department of Chemistry Northwestern University Evanston IL, USA ; _publ_contact_author_email m-kanatzidis@northwestern.edu _publ_contact_author_fax '+1(847)4915937' _publ_contact_author_phone '+1(847)4671541' # Insert blank lines between references _publ_section_references ; Blessing, R. H. (1995) Acta Cryst., A51, 33-38. Blessing, R. H. (1987) Cryst. Rev. 1, 3-58. Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397. Bruker (2007) APEX2 (Version 2.1-4), SAINT (version 7.34A), SADABS (version 2007/4), BrukerAXS Inc, Madison, Wisconsin, USA. Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358. Flack H. D. & Bernardinelli, G. (71999). Acta Cryst. A55, 908-915. Flack H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580 LePage, Y. (1987). J. Appl. Cryst. 20, 264-269. North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst, A24, 351-359 Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr. 34, 824-828 Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr. 35, 281. ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. APEX, APEX2, SMART, SAINT, SAINT-Plus: Bruker (2007). Program name(s). Bruker AXS Inc., Madison, Wisconsin, USA. [Older versions (pre-1997) should refer to Siemens Analytical X-ray Instruments Inc. instead of Bruker AXS.] CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS). Enraf-Nonius, Delft, The Netherlands. Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388. CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON. Chemical Crystallography Laboratory, Oxford, England. CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006). Program name(s). Oxford Diffraction Ltd, Abingdon, England. CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. & Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487. COLLECT: Nonius [or Hooft, R. W. W.] (1998). COLLECT. Nonius BV, Delft, The Netherlands. DENZO/SCALEPACK: Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press. DIAMOND: Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K. & Berndt, M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany. DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt, Germany. DIFABS: Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158 - 166. DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96. DIRDIF99: Beurskens, P.T., Beurskens, G., de Gelder, R., Garci\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF-99 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338. EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003). J. Appl. Cryst. 36, 220-229. JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic. Mercury: Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457. Mogul: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell, W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris, S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144. ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. ORTEPIII: Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA. ORTEP-3: Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565. PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659. PLATON: Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan. PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan. publCIF: Westrip, S. P. (2008). publCIF. In preparation. SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison, Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of Göttingen, Germany. SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119. SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103. SUPERFLIP Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790. TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC, The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan. WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838. X-AREA, X-RED, X-RED32, X-SHAPE: Stoe & Cie (2002). Program name(s). Stoe & Cie GmbH, Darmstadt, Germany. XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany. XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_ba2hgs5 _audit_creation_date 2013-09-21T10:48:19-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FI #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; Barium Mercuric sulfide ; _chemical_formula_moiety 'Ba2 Hg S5' _chemical_formula_sum 'Ba2 Hg S5' _chemical_formula_weight 635.57 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _cell_length_a 12.190(2) _cell_length_b 8.6768(17) _cell_length_c 8.3708(17) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 885.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.007 _exptl_crystal_density_diffrn 4.768 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1088 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 27.18 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_probe x-ray _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_reflns_av_R_equivalents 0.0198 _diffrn_reflns_av_unetI/netI 0.0311 _diffrn_reflns_number 2450 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.95 _diffrn_reflns_theta_max 29.99 _diffrn_reflns_theta_full 29.99 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _reflns_number_total 1369 _reflns_number_gt 1131 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0089P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.00136(4) _refine_ls_number_reflns 1369 _refine_ls_number_parameters 44 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.032 _refine_ls_R_factor_gt 0.0202 _refine_ls_wR_factor_ref 0.0281 _refine_ls_wR_factor_gt 0.0266 _refine_ls_goodness_of_fit_ref 0.88 _refine_ls_restrained_S_all 0.88 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.884 _refine_diff_density_min -1.016 _refine_diff_density_rms 0.192 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Hg1 Hg 0.00896(2) 0.25 0.98781(3) 0.01779(7) Uani 1 2 d S . . Ba1 Ba -0.189502(18) 0.00671(3) 0.35649(3) 0.01178(6) Uani 1 1 d . . . S1 S 0.02642(12) 0.25 0.43265(18) 0.0144(3) Uani 1 2 d S . . S2 S 0.19379(13) 0.25 0.90912(19) 0.0134(3) Uani 1 2 d S . . S3 S -0.17705(12) 0.25 1.05636(19) 0.0136(3) Uani 1 2 d S . . S4 S 0.06742(9) 0.05127(12) 0.30464(14) 0.0156(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Hg1 0.01287(10) 0.02251(11) 0.01799(12) 0 0.00164(9) 0 Ba1 0.01204(9) 0.01192(9) 0.01136(9) -0.00039(11) -0.00033(8) -0.00017(10) S1 0.0129(6) 0.0178(7) 0.0126(7) 0 0.0004(5) 0 S2 0.0155(7) 0.0129(6) 0.0118(6) 0 -0.0003(6) 0 S3 0.0124(6) 0.0146(6) 0.0137(7) 0 -0.0013(5) 0 S4 0.0136(4) 0.0173(4) 0.0160(5) -0.0003(4) 0.0001(4) 0.0010(4) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Hg1 S3 2.3389(16) . ? Hg1 S2 2.3473(17) . ? Ba1 S2 3.1476(12) 5_556 ? Ba1 S4 3.1853(12) . ? Ba1 S2 3.2140(13) 6_557 ? Ba1 S3 3.2259(12) 2_454 ? Ba1 S4 3.2426(13) 5_556 ? Ba1 S4 3.2785(12) 6_556 ? Ba1 S3 3.2850(13) 1_554 ? Ba1 S1 3.4337(13) . ? Ba1 S1 3.4682(12) 5_556 ? Ba1 Ba1 4.2220(10) 8_565 ? Ba1 Ba1 4.4392(8) 2_454 ? Ba1 Ba1 4.4392(8) 2_455 ? S1 S4 2.0907(14) . ? S1 S4 2.0907(14) 8_565 ? S1 Ba1 3.4337(13) 8_565 ? S1 Ba1 3.4682(12) 4_556 ? S1 Ba1 3.4682(12) 5_556 ? S2 Ba1 3.1476(12) 5_556 ? S2 Ba1 3.1476(12) 4_556 ? S2 Ba1 3.2140(13) 3_556 ? S2 Ba1 3.2140(13) 6_657 ? S3 Ba1 3.2259(12) 2_455 ? S3 Ba1 3.2259(12) 7_566 ? S3 Ba1 3.2850(13) 8_566 ? S3 Ba1 3.2850(13) 1_556 ? S4 Ba1 3.2426(13) 5_556 ? S4 Ba1 3.2785(12) 6_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S3 Hg1 S2 177.91(6) . . ? S2 Ba1 S4 90.34(4) 5_556 . ? S2 Ba1 S2 152.705(15) 5_556 6_557 ? S4 Ba1 S2 116.02(3) . 6_557 ? S2 Ba1 S3 82.49(4) 5_556 2_454 ? S4 Ba1 S3 130.56(3) . 2_454 ? S2 Ba1 S3 85.05(3) 6_557 2_454 ? S2 Ba1 S4 121.05(3) 5_556 5_556 ? S4 Ba1 S4 71.75(3) . 5_556 ? S2 Ba1 S4 76.76(4) 6_557 5_556 ? S3 Ba1 S4 70.77(4) 2_454 5_556 ? S2 Ba1 S4 77.17(3) 5_556 6_556 ? S4 Ba1 S4 144.909(19) . 6_556 ? S2 Ba1 S4 76.91(4) 6_557 6_556 ? S3 Ba1 S4 80.74(3) 2_454 6_556 ? S4 Ba1 S4 142.47(3) 5_556 6_556 ? S2 Ba1 S3 85.14(3) 5_556 1_554 ? S4 Ba1 S3 76.84(3) . 1_554 ? S2 Ba1 S3 93.74(3) 6_557 1_554 ? S3 Ba1 S3 149.73(3) 2_454 1_554 ? S4 Ba1 S3 138.38(3) 5_556 1_554 ? S4 Ba1 S3 69.59(3) 6_556 1_554 ? S2 Ba1 S1 125.37(4) 5_556 . ? S4 Ba1 S1 36.58(3) . . ? S2 Ba1 S1 79.76(3) 6_557 . ? S3 Ba1 S1 135.62(4) 2_454 . ? S4 Ba1 S1 65.24(3) 5_556 . ? S4 Ba1 S1 134.16(3) 6_556 . ? S3 Ba1 S1 73.23(3) 1_554 . ? S2 Ba1 S1 85.10(3) 5_556 5_556 ? S4 Ba1 S1 65.40(3) . 5_556 ? S2 Ba1 S1 111.40(4) 6_557 5_556 ? S3 Ba1 S1 65.27(4) 2_454 5_556 ? S4 Ba1 S1 36.11(3) 5_556 5_556 ? S4 Ba1 S1 143.43(3) 6_556 5_556 ? S3 Ba1 S1 140.85(4) 1_554 5_556 ? S1 Ba1 S1 82.009(18) . 5_556 ? S2 Ba1 Ba1 135.04(2) 5_556 8_565 ? S4 Ba1 Ba1 83.027(19) . 8_565 ? S2 Ba1 Ba1 48.94(2) 6_557 8_565 ? S3 Ba1 Ba1 133.67(2) 2_454 8_565 ? S4 Ba1 Ba1 98.93(2) 5_556 8_565 ? S4 Ba1 Ba1 83.226(19) 6_556 8_565 ? S3 Ba1 Ba1 50.01(2) 1_554 8_565 ? S1 Ba1 Ba1 52.064(18) . 8_565 ? S1 Ba1 Ba1 129.958(18) 5_556 8_565 ? S2 Ba1 Ba1 46.37(2) 5_556 2_454 ? S4 Ba1 Ba1 101.62(2) . 2_454 ? S2 Ba1 Ba1 116.47(3) 6_557 2_454 ? S3 Ba1 Ba1 107.66(3) 2_454 2_454 ? S4 Ba1 Ba1 166.71(2) 5_556 2_454 ? S4 Ba1 Ba1 46.76(2) 6_556 2_454 ? S3 Ba1 Ba1 46.46(2) 1_554 2_454 ? S1 Ba1 Ba1 116.48(3) . 2_454 ? S1 Ba1 Ba1 130.80(2) 5_556 2_454 ? Ba1 Ba1 Ba1 91.502(7) 8_565 2_454 ? S2 Ba1 Ba1 129.94(3) 5_556 2_455 ? S4 Ba1 Ba1 117.28(2) . 2_455 ? S2 Ba1 Ba1 45.14(2) 6_557 2_455 ? S3 Ba1 Ba1 47.57(2) 2_454 2_455 ? S4 Ba1 Ba1 47.44(2) 5_556 2_455 ? S4 Ba1 Ba1 95.20(2) 6_556 2_455 ? S3 Ba1 Ba1 138.87(2) 1_554 2_455 ? S1 Ba1 Ba1 95.49(3) . 2_455 ? S1 Ba1 Ba1 72.17(3) 5_556 2_455 ? Ba1 Ba1 Ba1 91.502(7) 8_565 2_455 ? Ba1 Ba1 Ba1 141.064(15) 2_454 2_455 ? S4 S1 S4 111.13(9) . 8_565 ? S4 S1 Ba1 65.23(4) . . ? S4 S1 Ba1 126.52(7) 8_565 . ? S4 S1 Ba1 126.52(7) . 8_565 ? S4 S1 Ba1 65.23(4) 8_565 8_565 ? Ba1 S1 Ba1 75.87(4) . 8_565 ? S4 S1 Ba1 130.81(7) . 4_556 ? S4 S1 Ba1 66.06(4) 8_565 4_556 ? Ba1 S1 Ba1 158.23(5) . 4_556 ? Ba1 S1 Ba1 97.991(18) 8_565 4_556 ? S4 S1 Ba1 66.06(4) . 5_556 ? S4 S1 Ba1 130.81(7) 8_565 5_556 ? Ba1 S1 Ba1 97.991(18) . 5_556 ? Ba1 S1 Ba1 158.23(5) 8_565 5_556 ? Ba1 S1 Ba1 79.92(4) 4_556 5_556 ? Hg1 S2 Ba1 100.50(4) . 5_556 ? Hg1 S2 Ba1 100.50(4) . 4_556 ? Ba1 S2 Ba1 90.09(4) 5_556 4_556 ? Hg1 S2 Ba1 104.69(4) . 3_556 ? Ba1 S2 Ba1 154.60(6) 5_556 3_556 ? Ba1 S2 Ba1 88.496(19) 4_556 3_556 ? Hg1 S2 Ba1 104.69(4) . 6_657 ? Ba1 S2 Ba1 88.496(19) 5_556 6_657 ? Ba1 S2 Ba1 154.60(6) 4_556 6_657 ? Ba1 S2 Ba1 82.11(4) 3_556 6_657 ? Hg1 S3 Ba1 111.20(4) . 2_455 ? Hg1 S3 Ba1 111.20(4) . 7_566 ? Ba1 S3 Ba1 87.33(4) 2_455 7_566 ? Hg1 S3 Ba1 103.44(4) . 8_566 ? Ba1 S3 Ba1 144.79(5) 2_455 8_566 ? Ba1 S3 Ba1 85.97(2) 7_566 8_566 ? Hg1 S3 Ba1 103.44(4) . 1_556 ? Ba1 S3 Ba1 85.97(2) 2_455 1_556 ? Ba1 S3 Ba1 144.79(5) 7_566 1_556 ? Ba1 S3 Ba1 79.98(4) 8_566 1_556 ? S1 S4 Ba1 78.19(5) . . ? S1 S4 Ba1 77.84(5) . 5_556 ? Ba1 S4 Ba1 108.25(3) . 5_556 ? S1 S4 Ba1 121.61(6) . 6_656 ? Ba1 S4 Ba1 158.49(4) . 6_656 ? Ba1 S4 Ba1 85.80(3) 5_556 6_656 ? # END of CIF