#------------------------------------------------------------------------------
#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9008100
loop_
_publ_author_name
'Bedlivy, D.'
'Preisinger, A.'
_publ_section_title
;
 Die struktur von Na2S*9H2O und Na2Se*9H2O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              114
_journal_page_last               130
_journal_volume                  121
_journal_year                    1965
_chemical_formula_structural     Na2S*9H2O
_chemical_formula_sum            'H18 Na2 O9 S'
_space_group_IT_number           95
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.331
_cell_length_b                   9.331
_cell_length_c                   12.850
_cell_volume                     1118.818
_cell_formula_units_Z            4
_cod_depositor_comments
;
    Z value inserted to be consistent with given formula
    Renamed water oxygens so that they are recognized as oxygens.
                               miguel
;
_exptl_crystal_density_diffrn    1.426
_cod_original_formula_sum        'Na2 S (O9 H18)'
_cod_database_code               9008100
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,1/4-z
-y,x,3/4+z
-x,y,-z
-x,-y,1/2+z
-y,-x,3/4-z
y,-x,1/4+z
x,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.50000 0.30900 0.00000 0.02406
Na2 0.14700 0.00000 0.75000 0.02026
S 0.50000 0.18600 0.50000 0.01520
O1 0.50600 0.50600 0.12500 0.01773
O2 0.19000 0.99300 0.55900 0.02153
O3 0.45900 0.11500 0.12300 0.02153
O4 0.33100 0.18600 0.72800 0.02153
O5 0.30000 0.23800 0.28000 0.02153
_database_code_amcsd 0010613
