#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014508.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_2014508
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  i107
_journal_page_last  i109
_publ_section_title
;
Tl~2~SO~4~
;
loop_
_publ_author_name
  'Wallez, Gilles'
  'Jaulmes, Sylvie'
  'Elfakir, Ammy'
  'Souron, Jean-Paul'
  'Quarton, Michel'
_chemical_formula_moiety  'O4 S, 2(Tl)'
_chemical_formula_sum  'O4 S Tl2'
_chemical_formula_iupac  'Tl2 S O4'
_chemical_formula_weight  504.80
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, -z+1/2'
  'x, -y+1/2, z'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, z-1/2'
  '-x, y-1/2, -z'
  'x-1/2, y, -z-1/2'
_cell_length_a  7.8180(10)
_cell_length_b  5.9310(10)
_cell_length_c  10.634(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  493.08(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  6.800
_exptl_crystal_density_meas  6.75(7)
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Tl1 0.67125(5) 0.2500 0.41154(4) 0.0324(2) Uani d S 1 . Tl
  Tl2 0.99330(5) 0.2500 0.70400(4) 0.0318(2) Uani d S 1 . Tl
  S 0.2242(3) 0.2500 0.4202(2) 0.0199(5) Uani d S 1 . S
  O1 0.0349(14) 0.2500 0.4168(11) 0.050(3) Uani d S 1 . O
  O2 0.2843(11) 0.2500 0.5503(9) 0.040(2) Uani d S 1 . O
  O3 0.2905(8) 0.0470(11) 0.3584(8) 0.049(2) Uani d . 1 . 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
  Tl1 0.0258(3) 0.0286(3) 0.0427(3) 0.000 -0.0032(2) 0.000
  Tl2 0.0210(3) 0.0360(3) 0.0384(3) 0.000 0.0001(2) 0.000
  S 0.0118(9) 0.0215(11) 0.0265(12) 0.000 0.0016(8) 0.000
  O1 0.044(5) 0.048(6) 0.060(7) 0.000 -0.004(5) 0.000
  O2 0.035(4) 0.053(5) 0.032(4) 0.000 0.015(4) 0.000
  O3 0.038(3) 0.037(3) 0.073(5) 0.006(3) 0.009(3) -0.019(4)
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
  Tl1 O1 1_655 2.843(11) yes
  Tl1 O2 5_666 3.013(2) yes
  Tl1 O2 5_656 3.013(2) yes
  Tl1 O3 7_666 3.029(9) yes
  Tl1 O3 5_656 3.029(9) yes
  Tl1 O3 2 3.250(9) yes
  Tl1 O3 8_656 3.250(9) yes
  Tl1 O3 3 3.260(7) yes
  Tl1 O3 . 3.260(7) yes
  Tl1 O2 . 3.366(8) yes
  Tl1 O1 2 3.651(12) yes
  Tl1 Tl2 6_765 3.9141(6) no
  Tl2 O2 1_655 2.801(8) yes
  Tl2 O3 7_666 2.910(7) yes
  Tl2 O3 5_656 2.910(7) yes
  Tl2 O3 6_766 2.942(6) yes
  Tl2 O3 4_655 2.942(6) yes
  Tl2 O1 1_655 3.071(12) yes
  Tl2 O2 2_556 3.082(10) yes
  Tl2 O1 5_666 3.239(5) yes
  Tl2 O1 5_656 3.239(5) yes
  Tl2 Tl1 6_766 3.9141(6) no
  Tl2 Tl1 6_756 3.9141(6) no
  S O2 . 1.461(10) yes
  S O3 3 1.467(6) yes
  S O3 . 1.467(6) yes
  S O1 . 1.480(11) yes
  O1 O2 . 2.411(15) no
  O1 O3 . 2.415(11) no
  O1 O3 3 2.415(11) no
  O1 Tl1 1_455 2.843(11) no
  O1 Tl2 1_455 3.071(12) no
  O1 Tl2 5_666 3.239(5) no
  O1 Tl2 5_656 3.239(5) no
  O1 O1 5_566 3.496(13) no
  O1 O1 5_556 3.496(13) no
  O1 Tl1 2_455 3.651(12) no
  O2 O3 3 2.369(11) no
  O2 O3 . 2.369(11) no
  O2 Tl2 1_455 2.801(8) no
  O2 Tl1 5_666 3.013(2) no
  O2 Tl1 5_656 3.013(2) no
  O2 Tl2 2_456 3.082(10) no
  O3 O3 3 2.408(13) no
  O3 Tl2 5_656 2.910(7) no
  O3 Tl2 6_755 2.942(6) no
  O3 Tl1 5_656 3.029(9) no
  O3 Tl1 2_455 3.250(9) no
_cod_database_code 2014508