#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/02/1010248.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_1010248
loop_
_publ_author_name
'Zachariasen, W H'
'Mooney, G C L'
_publ_section_title
;
The Atomic Arrangement in Ammonium and Caesium Persulphate (N H₄)₂
S₂ O₈ and Cs₂ S₂ O₈, and the Structure of the Persulphate
Group.
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              63
_journal_page_last               81
_journal_volume                  88
_journal_year                    1934
_chemical_formula_structural     'Cs2 S2 O8'
_chemical_formula_sum            'Cs2 O8 S2'
_chemical_name_systematic        'Caesium $-mue-peroxo-bis(trioxosulfate)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.32
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.13(4)
_cell_length_b                   8.33(4)
_cell_length_c                   6.46(4)
_cell_volume                     435.6
_database_code_amcsd             0010521
_exptl_crystal_density_diffrn    3.491
_cod_database_code               1010248
_amcsd_formula_title             Cs2S2O8
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-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 S6+ 4 e 0.136(6) 0.350(6) 0.708(6) 1. 0 d
O1 O1- 4 e 0.042(14) 0.500(14) 0.611(14) 1. 0 d
O2 O2- 4 e 0.028(14) 0.194(14) 0.681(14) 1. 0 d
O3 O2- 4 e 0.208(14) 0.417(14) 0.931(14) 1. 0 d
O4 O2- 4 e 0.292(14) 0.347(14) 0.597(14) 1. 0 d
Cs1 Cs1+ 4 e 0.144(6) 0.125(6) 0.228(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
O1- -1.000
O2- -2.000
Cs1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010521
