#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008026.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_1008026
loop_
_publ_author_name
'Lisensky, G C'
'Levy, H A'
_publ_section_title
;
Sodium thiosulfate pentahydrate: a redetermination by neutron
diffraction
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1975
_journal_page_last               1977
_journal_paper_doi               10.1107/S0567740878007116
_journal_volume                  34
_journal_year                    1978
_chemical_formula_structural     'Na2 S2 O3 (H2 O)5'
_chemical_formula_sum            'H10 Na2 O8 S2'
_chemical_name_systematic        'Sodium thiosulfate pentahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.804(24)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9522(9)
_cell_length_b                   21.618(6)
_cell_length_c                   7.543(3)
_cell_volume                     942.6
_refine_ls_R_factor_all          0.087
_cod_database_code               1008026
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
S1 S2- 4 e 0.1013(5) 0.0680(1) 0.1070(4) 1. 0 d
S2 S6+ 4 e 0.1476(4) 0.1416(1) 0.2779(3) 1. 0 d
Na1 Na1+ 4 e 0.7232(4) 0.3412(1) 0.0743(3) 1. 0 d
Na2 Na1+ 4 e 0.2546(4) 0.4084(1) 0.2156(3) 1. 0 d
O1 O2- 4 e 0.3378(3) 0.1278(1) 0.4346(2) 1. 0 d
O2 O2- 4 e 0.9329(3) 0.1532(1) 0.3339(2) 1. 0 d
O3 O2- 4 e 0.2026(3) 0.1953(1) 0.1740(2) 1. 0 d
O4 O2- 4 e 0.6225(3) 0.2345(1) 0.0988(2) 1. 0 d
O5 O2- 4 e 0.0907(3) 0.3136(1) 0.2786(2) 1. 0 d
O6 O2- 4 e 0.6161(3) 0.3678(1) 0.3565(2) 1. 0 d
O7 O2- 4 e 0.8636(3) 0.4480(1) 0.1096(2) 1. 0 d
O8 O2- 4 e 0.6455(3) 0.0151(1) 0.2459(2) 1. 0 d
H1 H1+ 4 e 0.4817(5) 0.2239(1) 0.1339(4) 1. 0 d
H2 H1+ 4 e 0.7410(5) 0.2133(1) 0.1871(4) 1. 0 d
H3 H1+ 4 e 0.1364(5) 0.2734(1) 0.2453(4) 1. 0 d
H4 H1+ 4 e 0.1078(5) 0.3117(1) 0.4087(4) 1. 0 d
H5 H1+ 4 e 0.6100(5) 0.3313(2) 0.4287(4) 1. 0 d
H6 H1+ 4 e 0.7498(5) 0.3899(2) 0.4222(4) 1. 0 d
H7 H1+ 4 e 0.8499(6) 0.4821(2) 0.1879(4) 1. 0 d
H8 H1+ 4 e 0.7912(6) 0.4618(1) 0.9874(4) 1. 0 d
H9 H1+ 4 e 0.7491(6) 0.0367(2) 0.1885(5) 1. 0 d
H10 H1+ 4 e 0.4964(6) 0.0336(2) 0.2039(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S2- -2.000
S6+ 6.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
