#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/28/2012819.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012819
loop_
_publ_author_name
'Matsuo, Yasumitsu'
'Kawachi, Shinya'
'Shimizu, Yuya'
'Ikehata, Seiichiro'
_publ_section_title
;
 Trithallium hydrogen bis(sulfate), Tl₃H(SO₄)₂, in the
 super-ionic phase by X-ray powder diffraction
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i92
_journal_page_last               i94
_journal_paper_doi               10.1107/S0108270102008569
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Tl3 H (SO4)2'
_chemical_formula_moiety         'H O8 S2 Tl3'
_chemical_formula_structural     'Tl3 H (SO4)2'
_chemical_formula_sum            'H O8 S2 Tl3'
_chemical_formula_weight         806.28
_chemical_name_common            'Tl3 H (SO4)2'
_chemical_name_systematic
;
Trithallium hydrogen bis(sulfate)
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_type_scat_source
'International Tables for Crystallography (Vol. IV)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.9376(4)
_cell_length_b                   5.9376(4)
_cell_length_c                   22.0966(9)
_cell_measurement_temperature    293
_cell_volume                     674.65(7)
_computing_cell_refinement       'RIETAN2000 (Izumi & Ikeda, 2000)'
_computing_data_collection
'RINT server software (Rigaku Corporation, 19??)'
_computing_data_reduction        'RINT server software'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2001)'
_computing_publication_material  RIETAN2000
_computing_structure_refinement  RIETAN2000
_computing_structure_solution    RIETAN2000
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Rigaku RINT-1400'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    106.6
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.9460(10)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     38
_refine_ls_number_reflns         268
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            iz1021.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        674.65(6)
_cod_original_sg_symbol_Hall     '-R 3 2'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2012819
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 -x+y,y,z
12 x,x-y,z
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+1/3
17 x-y+2/3,-y+1/3,-z+1/3
18 -x+2/3,-x+y+1/3,-z+1/3
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+1/3
23 -x+y+2/3,y+1/3,z+1/3
24 x+2/3,x-y+1/3,z+1/3
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+2/3
29 x-y+1/3,-y+2/3,-z+2/3
30 -x+1/3,-x+y+2/3,-z+2/3
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+2/3
35 -x+y+1/3,y+2/3,z+2/3
36 x+1/3,x-y+2/3,z+2/3
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_occupancy
_atom_site_type_symbol
Tl1 0.0 0.0 0.0 0.038(2) Uiso 1.0 Tl
Tl2 0.0 0.0 0.20754(3) 0.081(2) Uiso 1.0 Tl
S1 0.0 0.0 0.4063(2) 0.103(6) Uiso 1.0 S
O1 -0.1489(6) 0.1489(6) 0.4334(2) 0.0929(6) Uiso 1.0 O
O2 0.0390(2) -0.0390(2) 0.3343(4) 0.0542(8) Uiso 0.3333333 O
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O1 1_555 3_555 107.52(6) yes
O1 S1 O2 1_555 2_555 103.85(6) yes
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 S1 25_554 3.788(2) no
Tl2 S1 28_555 3.621(2) no
Tl1 O1 26_554 2.913(5) no
Tl2 O1 28_555 3.028(3) no
Tl2 O2 1_555 2.830(8) no
S1 O1 1_555 1.644(6) yes
S1 O2 1_555 1.641(8) yes
O1 O1 3_555 2.650(10) yes
O1 O2 2_555 2.586(7) yes
O2 O2 28_545 2.626(6) yes
