##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Trimercury(II) dioxide sulfate(VI)
;
_chemical_name_common     'Schuetteite'
_chemical_formula_moiety     'Hg3 SO4 O2'
_chemical_formula_sum     'Hg3 O6 S'
_chemical_formula_structural     'Hg3 SO4 O2'
_chemical_formula_iupac     'Hg3 SO4 O2'
_chemical_formula_weight     729.83
_chemical_melting_point     ?
_symmetry_cell_setting     'trigonal'
_symmetry_space_group_name_H-M     'P 31 2 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z+1/3'
    '-x+y, -x, z+2/3'
    'y, x, -z'
    'x-y, -y, -z+2/3'
    '-x, -x+y, -z+1/3'
_cell_length_a     7.0429(5)
_cell_length_b     7.0429(5)
_cell_length_c     10.0166(7)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     430.28(5)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     2544
_cell_measurement_theta_min     6.68
_cell_measurement_theta_max     59.79
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'trigonal plate'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max      .100
_exptl_crystal_size_mid      .055
_exptl_crystal_size_min      .010
_exptl_crystal_density_diffrn     8.450
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     912
_exptl_absorpt_coefficient_mu     80.408
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details
;
The crystal shape was optimized by minimizing the internal R-value of
selected reflections (I>20σ(I)) using the program HABITUS (Herrendorf,
1993-97). The habit so derived was used for the numerical absorption
correction.
;
_exptl_absorpt_correction_T_min      .0295
_exptl_absorpt_correction_T_max      .4581
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4712
_diffrn_reflns_av_R_equivalents      .0592
_diffrn_reflns_av_sigmaI/netI      .0327
_diffrn_reflns_theta_min     3.34
_diffrn_reflns_theta_max     30.23
_diffrn_reflns_theta_full     30.23
_diffrn_measured_fraction_theta_max      .992
_diffrn_measured_fraction_theta_full      .992
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and
is
 not relevant to the choice of reflections for refinement.  R-factors
based
 on F² are statistically about twice as large as those based on F, and
R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     845
_reflns_number_gt     801
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0237
_refine_ls_R_factor_gt      .0212
_refine_ls_wR_factor_ref      .0512
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_restrained_S_all     1.039
_refine_ls_number_reflns     849
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0266P)²+0.0858P] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max     1.959
_refine_diff_density_min     -1.812
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef      .00086(11)
_refine_ls_abs_structure_details     'Flack (1983)'
_refine_ls_abs_structure_Flack      .16(4)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         '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'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ATOMS for Windows (Dowty, 1998)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Hg1  .18904(5)  .50427(9)  .31516(3)  .01543(11) Uani d . 1 . . Hg
    Hg2  .70266(10)  .0000  .3333  .01503(13) Uani d S 1 . . Hg
    S  .2231(6)  .0000  .3333  .0180(7) Uani d S 1 . . S
    O1  .1553(9)  .4840(9)  .0490(7)  .0169(12) Uani d . 1 . . O
    O2A  .256(3)  .202(3)  .2578(15)  .027(2) Uiso d P  .50 . . O
    O2B  .133(3)  .123(3)  .2706(16)  .027(2) Uiso d P  .50 . . O
    O3A  .399(3)  .076(3)  .4362(19)  .025(2) Uiso d P  .50 . . O
    O3B  .391(3)  .135(3)  .431(2)  .025(2) Uiso d P  .50 . . O
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate
(isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Hg1 O1 2_665 2.105(6) y
    Hg1 O1 5 2.123(6) y
    Hg1 O2A . 2.467(16) y
    Hg1 O3B 6_565 2.473(19) y
    Hg1 O2B . 2.548(15) y
    Hg1 O3A 4_556 2.607(19) y
    Hg1 O3B 4_556 2.64(2) y
    Hg1 O1 . 2.674(7) y
    Hg1 O3A 6_565 2.750(18) y
    Hg1 O2A 6_565 2.836(17) y
    Hg1 S 1_565 3.3828(16) ?
    Hg1 Hg2 1_455 3.4950(4) ?
    Hg2 O1 5_655 2.070(7) y
    Hg2 O1 2_655 2.070(7) y
    Hg2 O2A 5_655 2.647(15) y
    Hg2 O2A 2_655 2.647(15) y
    Hg2 O3A 6 2.657(18) y
    Hg2 O3A . 2.657(18) y
    Hg2 O2B 1_655 2.775(16) y
    Hg2 O2B 6_655 2.775(16) y
    Hg2 O3B 6 2.96(2) y
    Hg2 O3B . 2.96(2) y
    Hg2 O2B 5_655 2.961(17) y
    Hg2 O2B 2_655 2.961(17) y
    S O2B . 1.451(15) y
    S O2B 6 1.451(15) ?
    S O3B 6 1.461(19) ?
    S O3B . 1.461(19) y
    S O3A 6 1.491(19) y
    S O3A . 1.491(19) ?
    S O2A . 1.523(16) ?
    S O2A 6 1.523(16) y
    S Hg1 6_665 3.3828(16) ?
    S Hg1 1_545 3.3828(16) ?
    S Hg2 1_455 3.665(5) ?
    O1 Hg2 3_664 2.070(7) ?
    O1 Hg1 3_564 2.105(6) ?
    O1 Hg1 5 2.123(6) ?
    O2A O2B .  .77(2) ?
    O2A Hg2 3_664 2.647(15) ?
    O2A Hg1 6_665 2.836(17) ?
    O2A Hg2 1_455 3.497(18) ?
    O2A Hg1 3_554 4.068(16) ?
    O2B Hg2 1_455 2.775(16) ?
    O2B Hg2 3_664 2.961(17) ?
    O2B Hg1 6_665 3.528(16) ?
    O2B Hg1 6 4.026(16) ?
    O2B Hg1 5 4.053(15) ?
    O3A O3B .  .45(2) ?
    O3A Hg1 4_556 2.607(19) ?
    O3A Hg1 6_665 2.750(18) ?
    O3A Hg2 2_545 3.571(19) ?
    O3A Hg1 1_545 3.729(17) ?
    O3A Hg1 2_655 3.801(17) ?
    O3B Hg1 6_665 2.473(19) ?
    O3B Hg1 4_556 2.64(2) ?
    O3B Hg2 2_545 3.75(2) ?
    O3B Hg1 1_545 4.094(17) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Hg1 O1 2_665 5 169.72(6) y
    O1 Hg1 O2A 2_665 . 86.0(5) ?
    O1 Hg1 O2A 5 . 96.8(5) ?
    O1 Hg1 O3B 2_665 6_565 86.2(5) ?
    O1 Hg1 O3B 5 6_565 97.4(5) ?
    O2A Hg1 O3B . 6_565 142.3(6) ?
    O1 Hg1 O2B 2_665 . 101.2(4) ?
    O1 Hg1 O2B 5 . 80.3(4) ?
    O2A Hg1 O2B . . 17.5(5) ?
    O3B Hg1 O2B 6_565 . 151.1(6) ?
    O1 Hg1 O3A 2_665 4_556 87.0(4) ?
    O1 Hg1 O3A 5 4_556 82.8(4) ?
    O2A Hg1 O3A . 4_556 98.1(6) ?
    O3B Hg1 O3A 6_565 4_556 118.3(7) ?
    O2B Hg1 O3A . 4_556 90.2(6) ?
    O1 Hg1 O3B 2_665 4_556 79.2(4) ?
    O1 Hg1 O3B 5 4_556 90.8(4) ?
    O2A Hg1 O3B . 4_556 91.5(6) ?
    O3B Hg1 O3B 6_565 4_556 123.0(6) ?
    O2B Hg1 O3B . 4_556 85.9(6) ?
    O3A Hg1 O3B 4_556 4_556 9.8(5) ?
    O1 Hg1 O1 2_665 . 113.1(2) ?
    O1 Hg1 O1 5 . 77.2(2) ?
    O2A Hg1 O1 . . 76.8(4) ?
    O3B Hg1 O1 6_565 . 72.6(5) ?
    O2B Hg1 O1 . . 78.8(4) ?
    O3A Hg1 O1 4_556 . 158.6(4) ?
    O3B Hg1 O1 4_556 . 161.9(5) ?
    O1 Hg1 O3A 2_665 6_565 78.8(4) ?
    O1 Hg1 O3A 5 6_565 105.1(4) ?
    O2A Hg1 O3A . 6_565 138.2(6) ?
    O3B Hg1 O3A 6_565 6_565 7.7(7) ?
    O2B Hg1 O3A . 6_565 150.1(5) ?
    O3A Hg1 O3A 4_556 6_565 119.5(5) ?
    O3B Hg1 O3A 4_556 6_565 122.8(6) ?
    O1 Hg1 O3A . 6_565 73.9(4) ?
    O1 Hg1 O2A 2_665 6_565 99.2(4) ?
    O1 Hg1 O2A 5 6_565 76.7(4) ?
    O2A Hg1 O2A . 6_565 170.2(4) ?
    O3B Hg1 O2A 6_565 6_565 47.0(6) ?
    O2B Hg1 O2A . 6_565 153.5(5) ?
    O3A Hg1 O2A 4_556 6_565 74.0(5) ?
    O3B Hg1 O2A 4_556 6_565 81.3(5) ?
    O1 Hg1 O2A . 6_565 108.4(4) ?
    O3A Hg1 O2A 6_565 6_565 51.5(5) ?
    O1 Hg1 S 2_665 1_565 85.0(2) ?
    O1 Hg1 S 5 1_565 94.57(19) ?
    O2A Hg1 S . 1_565 163.3(4) ?
    O3B Hg1 S 6_565 1_565 22.8(5) ?
    O2B Hg1 S . 1_565 171.8(4) ?
    O3A Hg1 S 4_556 1_565 95.5(4) ?
    O3B Hg1 S 4_556 1_565 100.6(5) ?
    O1 Hg1 S . 1_565 93.85(14) ?
    O3A Hg1 S 6_565 1_565 25.6(4) ?
    O2A Hg1 S 6_565 1_565 26.5(3) ?
    O1 Hg1 Hg2 2_665 1_455 142.53(19) ?
    O1 Hg1 Hg2 5 1_455 33.07(17) ?
    O2A Hg1 Hg2 . 1_455 69.4(4) ?
    O3B Hg1 Hg2 6_565 1_455 130.5(5) ?
    O2B Hg1 Hg2 . 1_455 51.8(4) ?
    O3A Hg1 Hg2 4_556 1_455 69.9(4) ?
    O3B Hg1 Hg2 4_556 1_455 73.9(4) ?
    O1 Hg1 Hg2 . 1_455 88.96(10) ?
    O3A Hg1 Hg2 6_565 1_455 138.1(4) ?
    O2A Hg1 Hg2 6_565 1_455 102.0(3) ?
    S Hg1 Hg2 1_565 1_455 125.01(6) ?
    O1 Hg2 O1 5_655 2_655 171.3(3) y
    O1 Hg2 O2A 5_655 5_655 84.4(4) ?
    O1 Hg2 O2A 2_655 5_655 97.2(4) ?
    O1 Hg2 O2A 5_655 2_655 97.2(4) ?
    O1 Hg2 O2A 2_655 2_655 84.4(4) ?
    O2A Hg2 O2A 5_655 2_655 159.0(7) ?
    O1 Hg2 O3A 5_655 6 90.5(4) ?
    O1 Hg2 O3A 2_655 6 81.6(4) ?
    O2A Hg2 O3A 5_655 6 76.4(6) ?
    O2A Hg2 O3A 2_655 6 124.4(5) ?
    O1 Hg2 O3A 5_655 . 81.6(4) ?
    O1 Hg2 O3A 2_655 . 90.5(4) ?
    O2A Hg2 O3A 5_655 . 124.4(5) ?
    O2A Hg2 O3A 2_655 . 76.4(6) ?
    O3A Hg2 O3A 6 . 50.3(8) ?
    O1 Hg2 O2B 5_655 1_655 75.8(3) ?
    O1 Hg2 O2B 2_655 1_655 112.8(3) ?
    O2A Hg2 O2B 5_655 1_655 69.0(5) ?
    O2A Hg2 O2B 2_655 1_655 91.0(5) ?
    O3A Hg2 O2B 6 1_655 143.7(5) ?
    O3A Hg2 O2B . 1_655 152.5(5) ?
    O1 Hg2 O2B 5_655 6_655 112.8(3) ?
    O1 Hg2 O2B 2_655 6_655 75.8(3) ?
    O2A Hg2 O2B 5_655 6_655 91.0(5) ?
    O2A Hg2 O2B 2_655 6_655 69.0(5) ?
    O3A Hg2 O2B 6 6_655 152.5(5) ?
    O3A Hg2 O2B . 6_655 143.7(5) ?
    O2B Hg2 O2B 1_655 6_655 41.4(6) ?
    O1 Hg2 O3B 5_655 6 97.0(4) ?
    O1 Hg2 O3B 2_655 6 75.0(4) ?
    O2A Hg2 O3B 5_655 6 78.9(5) ?
    O2A Hg2 O3B 2_655 6 121.4(5) ?
    O3A Hg2 O3B 6 6 6.8(6) ?
    O3A Hg2 O3B . 6 50.2(3) ?
    O2B Hg2 O3B 1_655 6 147.6(5) ?
    O2B Hg2 O3B 6_655 6 147.5(5) ?
    O1 Hg2 O3B 5_655 . 75.0(4) ?
    O1 Hg2 O3B 2_655 . 97.0(4) ?
    O2A Hg2 O3B 5_655 . 121.4(5) ?
    O2A Hg2 O3B 2_655 . 78.9(5) ?
    O3A Hg2 O3B 6 . 50.2(3) ?
    O3A Hg2 O3B . . 6.8(6) ?
    O2B Hg2 O3B 1_655 . 147.5(5) ?
    O2B Hg2 O3B 6_655 . 147.6(5) ?
    O3B Hg2 O3B 6 . 51.2(7) ?
    O1 Hg2 O2B 5_655 5_655 80.4(3) ?
    O1 Hg2 O2B 2_655 5_655 103.2(3) ?
    O2A Hg2 O2B 5_655 5_655 14.4(4) ?
    O2A Hg2 O2B 2_655 5_655 145.3(5) ?
    O3A Hg2 O2B 6 5_655 90.3(5) ?
    O3A Hg2 O2B . 5_655 136.3(5) ?
    O2B Hg2 O2B 1_655 5_655 54.7(6) ?
    O2B Hg2 O2B 6_655 5_655 80.0(3) ?
    O3B Hg2 O2B 6 5_655 93.1(5) ?
    O3B Hg2 O2B . 5_655 132.1(5) ?
    O1 Hg2 O2B 5_655 2_655 103.2(3) ?
    O1 Hg2 O2B 2_655 2_655 80.4(3) ?
    O2A Hg2 O2B 5_655 2_655 145.3(5) ?
    O2A Hg2 O2B 2_655 2_655 14.4(4) ?
    O3A Hg2 O2B 6 2_655 136.3(5) ?
    O3A Hg2 O2B . 2_655 90.3(5) ?
    O2B Hg2 O2B 1_655 2_655 80.0(3) ?
    O2B Hg2 O2B 6_655 2_655 54.7(6) ?
    O3B Hg2 O2B 6 2_655 132.1(5) ?
    O3B Hg2 O2B . 2_655 93.1(5) ?
    O2B Hg2 O2B 5_655 2_655 132.6(6) ?
    O2B S O2B . 6 85.1(13) ?
    O2B S O3B . 6 111.1(11) ?
    O2B S O3B 6 6 110.9(9) ?
    O2B S O3B . . 110.9(9) ?
    O2B S O3B 6 . 111.1(11) y
    O3B S O3B 6 . 121.8(16) ?
    O2B S O3A . 6 110.0(10) y
    O2B S O3A 6 6 128.3(9) ?
    O3B S O3A 6 6 17.4(9) ?
    O3B S O3A . 6 108.6(9) y
    O2B S O3A . . 128.3(9) ?
    O2B S O3A 6 . 110.0(10) ?
    O3B S O3A 6 . 108.6(9) ?
    O3B S O3A . . 17.4(9) ?
    O3A S O3A 6 . 98.5(14) ?
    O2B S O2A . . 29.9(8) ?
    O2B S O2A 6 . 113.7(11) y
    O3B S O2A 6 . 106.0(9) y
    O3B S O2A . . 91.8(10) ?
    O3A S O2A 6 . 96.5(10) ?
    O3A S O2A . . 107.4(10) y
    O2B S O2A . 6 113.7(11) ?
    O2B S O2A 6 6 29.9(8) ?
    O3B S O2A 6 6 91.8(10) ?
    O3B S O2A . 6 106.0(9) ?
    O3A S O2A 6 6 107.4(10) ?
    O3A S O2A . 6 96.5(10) ?
    O2A S O2A . 6 143.2(14) ?
    O2B S Hg2 . . 137.5(7) ?
    O2B S Hg2 6 . 137.5(7) ?
    O3B S Hg2 6 . 60.9(8) ?
    O3B S Hg2 . . 60.9(8) ?
    O3A S Hg2 6 . 49.3(7) ?
    O3A S Hg2 . . 49.3(7) ?
    O2A S Hg2 . . 108.4(7) ?
    O2A S Hg2 6 . 108.4(7) ?
    O2B S Hg1 . 6_665 83.5(6) ?
    O2B S Hg1 6 6_665 140.2(6) ?
    O3B S Hg1 6 6_665 108.8(7) ?
    O3B S Hg1 . 6_665 41.0(8) ?
    O3A S Hg1 6 6_665 91.4(6) ?
    O3A S Hg1 . 6_665 52.8(7) ?
    O2A S Hg1 . 6_665 56.3(7) ?
    O2A S Hg1 6 6_665 146.8(6) ?
    Hg2 S Hg1 . 6_665 63.56(6) ?
    O2B S Hg1 . 1_545 140.2(6) ?
    O2B S Hg1 6 1_545 83.5(6) ?
    O3B S Hg1 6 1_545 41.0(8) ?
    O3B S Hg1 . 1_545 108.8(7) ?
    O3A S Hg1 6 1_545 52.8(7) ?
    O3A S Hg1 . 1_545 91.4(6) ?
    O2A S Hg1 . 1_545 146.8(6) ?
    O2A S Hg1 6 1_545 56.3(7) ?
    Hg2 S Hg1 . 1_545 63.56(6) ?
    Hg1 S Hg1 6_665 1_545 127.13(13) ?
    O2B S Hg2 . 1_455 42.5(7) ?
    O2B S Hg2 6 1_455 42.5(7) ?
    O3B S Hg2 6 1_455 119.1(8) ?
    O3B S Hg2 . 1_455 119.1(8) ?
    O3A S Hg2 6 1_455 130.7(7) ?
    O3A S Hg2 . 1_455 130.7(7) ?
    O2A S Hg2 . 1_455 71.6(7) ?
    O2A S Hg2 6 1_455 71.6(7) ?
    Hg2 S Hg2 . 1_455 180.0 ?
    Hg1 S Hg2 6_665 1_455 116.44(6) ?
    Hg1 S Hg2 1_545 1_455 116.44(6) ?
    Hg2 O1 Hg1 3_664 3_564 117.0(3) ?
    Hg2 O1 Hg1 3_664 5 112.9(2) ?
    Hg1 O1 Hg1 3_564 5 113.8(3) ?
    Hg2 O1 Hg1 3_664 . 102.2(3) ?
    Hg1 O1 Hg1 3_564 . 106.0(2) ?
    Hg1 O1 Hg1 5 . 102.8(2) ?
    O2B O2A S . . 69.9(17) ?
    O2B O2A Hg1 . . 87.1(18) ?
    S O2A Hg1 . . 133.2(9) ?
    O2B O2A Hg2 . 3_664 107(2) ?
    S O2A Hg2 . 3_664 131.9(9) ?
    Hg1 O2A Hg2 . 3_664 93.0(5) ?
    O2B O2A Hg1 . 6_665 151(2) ?
    S O2A Hg1 . 6_665 97.2(8) ?
    Hg1 O2A Hg1 . 6_665 83.5(5) ?
    Hg2 O2A Hg1 3_664 6_665 101.3(6) ?
    O2B O2A Hg2 . 1_455 17.9(15) ?
    S O2A Hg2 . 1_455 84.0(7) ?
    Hg1 O2A Hg2 . 1_455 69.3(4) ?
    Hg2 O2A Hg2 3_664 1_455 105.9(5) ?
    Hg1 O2A Hg2 6_665 1_455 142.1(5) ?
    O2B O2A Hg1 . 3_554 95.0(18) ?
    S O2A Hg1 . 3_554 74.0(6) ?
    Hg1 O2A Hg1 . 3_554 150.6(6) ?
    Hg2 O2A Hg1 3_664 3_554 58.2(3) ?
    Hg1 O2A Hg1 6_665 3_554 106.6(5) ?
    Hg2 O2A Hg1 1_455 3_554 110.0(4) ?
    O2B O2A Hg2 . . 120.0(18) ?
    S O2A Hg2 . . 51.1(6) ?
    Hg1 O2A Hg2 . . 139.7(6) ?
    Hg2 O2A Hg2 3_664 . 105.1(5) ?
    Hg1 O2A Hg2 6_665 . 58.1(3) ?
    Hg2 O2A Hg2 1_455 . 135.1(4) ?
    Hg1 O2A Hg2 3_554 . 62.4(2) ?
    O2A O2B S . . 80.3(18) ?
    O2A O2B Hg1 . . 75.3(17) ?
    S O2B Hg1 . . 132.1(9) ?
    O2A O2B Hg2 . 1_455 157.3(19) ?
    S O2B Hg2 . 1_455 116.8(9) ?
    Hg1 O2B Hg2 . 1_455 82.0(4) ?
    O2A O2B Hg2 . 3_664 58.9(17) ?
    S O2B Hg2 . 3_664 116.5(8) ?
    Hg1 O2B Hg2 . 3_664 84.4(4) ?
    Hg2 O2B Hg2 1_455 3_664 118.5(5) ?
    O2A O2B Hg1 . 6_665 23.0(17) ?
    S O2B Hg1 . 6_665 72.3(6) ?
    Hg1 O2B Hg1 . 6_665 69.1(4) ?
    Hg2 O2B Hg1 1_455 6_665 143.7(5) ?
    Hg2 O2B Hg1 3_664 6_665 81.1(4) ?
    O2A O2B Hg1 . 6 143.6(18) ?
    S O2B Hg1 . 6 66.0(6) ?
    Hg1 O2B Hg1 . 6 138.1(6) ?
    Hg2 O2B Hg1 1_455 6 58.4(3) ?
    Hg2 O2B Hg1 3_664 6 124.6(5) ?
    Hg1 O2B Hg1 6_665 6 137.5(4) ?
    O2A O2B Hg1 . 5 105.8(18) ?
    S O2B Hg1 . 5 162.8(8) ?
    Hg1 O2B Hg1 . 5 64.9(3) ?
    Hg2 O2B Hg1 1_455 5 62.6(3) ?
    Hg2 O2B Hg1 3_664 5 57.3(3) ?
    Hg1 O2B Hg1 6_665 5 119.2(4) ?
    Hg1 O2B Hg1 6 5 103.3(4) ?
    O3B O3A S . . 78(4) ?
    O3B O3A Hg1 . 4_556 89(4) ?
    S O3A Hg1 . 4_556 145.9(11) ?
    O3B O3A Hg2 . . 129(5) ?
    S O3A Hg2 . . 105.6(9) ?
    Hg1 O3A Hg2 4_556 . 107.3(7) ?
    O3B O3A Hg1 . 6_665 48(5) ?
    S O3A Hg1 . 6_665 101.7(8) ?
    Hg1 O3A Hg1 4_556 6_665 91.3(6) ?
    Hg2 O3A Hg1 . 6_665 82.4(6) ?
    O3B O3A Hg2 . 2_545 110(5) ?
    S O3A Hg2 . 2_545 88.6(8) ?
    Hg1 O3A Hg2 4_556 2_545 66.8(4) ?
    Hg2 O3A Hg2 . 2_545 121.3(5) ?
    Hg1 O3A Hg2 6_665 2_545 151.0(6) ?
    O3B O3A Hg1 . 1_545 143(5) ?
    S O3A Hg1 . 1_545 65.1(6) ?
    Hg1 O3A Hg1 4_556 1_545 122.6(6) ?
    Hg2 O3A Hg1 . 1_545 65.3(3) ?
    Hg1 O3A Hg1 6_665 1_545 138.0(6) ?
    Hg2 O3A Hg1 2_545 1_545 71.0(3) ?
    O3B O3A Hg1 . 2_655 152(5) ?
    S O3A Hg1 . 2_655 123.0(8) ?
    Hg1 O3A Hg1 4_556 2_655 63.9(4) ?
    Hg2 O3A Hg1 . 2_655 67.5(3) ?
    Hg1 O3A Hg1 6_665 2_655 130.7(6) ?
    Hg2 O3A Hg1 2_545 2_655 57.7(3) ?
    Hg1 O3A Hg1 1_545 2_655 61.2(2) ?
    O3B O3A Hg1 . . 16(4) ?
    S O3A Hg1 . . 61.5(6) ?
    Hg1 O3A Hg1 4_556 . 101.9(5) ?
    Hg2 O3A Hg1 . . 130.4(6) ?
    Hg1 O3A Hg1 6_665 . 57.5(3) ?
    Hg2 O3A Hg1 2_545 . 106.8(4) ?
    Hg1 O3A Hg1 1_545 . 126.6(5) ?
    Hg1 O3A Hg1 2_655 . 161.5(5) ?
    O3A O3B S . . 85(4) ?
    O3A O3B Hg1 . 6_665 124(5) ?
    S O3B Hg1 . 6_665 116.2(11) ?
    O3A O3B Hg1 . 4_556 82(4) ?
    S O3B Hg1 . 4_556 145.9(12) ?
    Hg1 O3B Hg1 6_665 4_556 97.2(6) ?
    O3A O3B Hg2 . . 45(5) ?
    S O3B Hg2 . . 93.5(8) ?
    Hg1 O3B Hg2 6_665 . 81.4(6) ?
    Hg1 O3B Hg2 4_556 . 98.5(6) ?
    O3A O3B Hg1 . . 162(5) ?
    S O3B Hg1 . . 77.0(8) ?
    Hg1 O3B Hg1 6_665 . 66.2(4) ?
    Hg1 O3B Hg1 4_556 . 113.1(6) ?
    Hg2 O3B Hg1 . . 136.5(7) ?
    O3A O3B Hg2 . 2_545 64(5) ?
    S O3B Hg2 . 2_545 82.3(8) ?
    Hg1 O3B Hg2 6_665 2_545 159.2(7) ?
    Hg1 O3B Hg2 4_556 2_545 63.6(4) ?
    Hg2 O3B Hg2 . 2_545 108.1(5) ?
    Hg1 O3B Hg2 . 2_545 112.4(5) ?
    O3A O3B Hg1 . 1_545 34(4) ?
    S O3B Hg1 . 1_545 51.5(6) ?
    Hg1 O3B Hg1 6_665 1_545 133.1(7) ?
    Hg1 O3B Hg1 4_556 1_545 110.3(5) ?
    Hg2 O3B Hg1 . 1_545 58.0(3) ?
    Hg1 O3B Hg1 . 1_545 128.5(5) ?
    Hg2 O3B Hg1 2_545 1_545 65.3(3) ?
data_Hg3SO6
_journal_date_recd_electronic     2001-09-26
_journal_date_accepted     2001-10-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2001
_journal_volume     57
_journal_issue     11
_journal_page_first     i98
_journal_page_last     i100
_journal_paper_category     EI
_publ_contact_author_name     'Matthias Weil'
_publ_contact_author_address
;
Institut für Mineralogie, Kristallographie und Strukturchemie
Technische Universität Wien
Getreidemarkt 9/171
A-1060 Vienna
Austria
;
_publ_contact_author_email     mweil@mail.zserv.tuwien.ac.at
_publ_contact_author_fax     '+43 1 58801 17199'
_publ_contact_author_phone     '+43 1 58801 17122'
_publ_section_title
;
Schuetteite, Hg₃(SO₄)O₂, a re-investigation
;
loop_
    _publ_author_name
    _publ_author_address
    'Weil, Matthias'
;
Institut für Mineralogie, Kristallographie und Strukturchemie
Technische Universität Wien
Getreidemarkt 9/171
A-1060 Vienna
Austria
;
