#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200745.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200745
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i98
_journal_page_last  i100
_publ_section_title
;
Schuetteite, Hg~3~(SO~4~)O~2~, a re-investigation
;
loop_
_publ_author_name
  'Weil, Matthias'
_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
_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_temperature  293(2)
_exptl_crystal_density_diffrn  8.450
_diffrn_ambient_temperature  293(2)
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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Hg1  .0116(2)  .01295(17)  .02007(17)  .00489(15)  -.00111(12)  -.00063(16)
  Hg2  .01365(19)  .0100(2)  .0202(2)  .00502(12)  .00068(11)  .0014(2)
  S  .0183(10)  .0179(19)  .0178(15)  .0089(9)  -.0005(7)  -.0011(14)
  O1  .009(3)  .007(2)  .028(3)  -.001(3)  -.001(2)  -.001(2)
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) ?
_cod_database_code 2200745