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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/23/4002312.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_4002312
loop_
_publ_author_name
'Chisholm, C.R.I.'
'Cowan, L.A.'
'Klooster, W.T.'
'Haile, S.M.'
_publ_section_title
;
 Synthesis, structure and properties of compounds in the Na H S O4 - Cs H
 S O4 system. 1. Crystal structures of Cs2 Na (H S O4)3 and Cs Na2 (H S
 O4)3
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              2574
_journal_page_last               2583
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Cs H3 Na2 O12 S3'
_chemical_name_systematic        'Cs Na2 (H S O4)3'
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.568
_cell_length_b                   10.568
_cell_length_c                   10.568
_cell_volume                     1180.262
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Chisholm_CMATEX_2001_1030.cif
_cod_data_source_block           H3Cs1Na2O12S3
_cod_original_formula_sum        'H3 Cs1 Na2 O12 S3'
_cod_database_code               4002312
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
z,x,y
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-z,x+1/2,-y+1/2
y,z,x
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
-y+1/2,-z,x+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cs1 Cs+1 0.05223 0.94777 0.44777 1 0.0
O4 O-2 0.248 0.5202 0.5919 1 0.0
H1 H+1 0.188 0.495 0.388 1 0.0
Na2 Na+1 0.1024 0.1024 0.1024 1 0.0
Na1 Na+1 0.1745 0.3255 0.6745 1 0.0
O1 O-2 0.2252 0.5734 0.3698 1 0.0
S1 S+6 0.21156 0.62174 0.51004 1 0.0
O3 O-2 0.2972 0.7282 0.5134 1 0.0
O2 O-2 0.079 0.6584 0.5252 1 0.0
