#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/42/9004238.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_9004238
loop_
_publ_author_name
'Grice, J. D.'
_publ_section_title
;
 The crystal structure of silinaite, NaLiSi2O6.2H20: a monophyllosilicate
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              363
_journal_page_last               367
_journal_volume                  29
_journal_year                    1991
_chemical_compound_source
'Mont Saint-Hilaire, Rouville County, Quebec, Canada'
_chemical_formula_sum            'H4 Li Na O7 Si2'
_chemical_name_mineral           Silinaite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2yab'
_symmetry_space_group_name_H-M   'A 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.6
_cell_angle_gamma                90
_cell_length_a                   5.061
_cell_length_b                   8.334
_cell_length_c                   14.383
_cell_formula_units_Z            4
_cell_volume                     602.631
_database_code_amcsd             0005263
_exptl_crystal_density_diffrn    2.228
_cod_original_formula_sum        'Na Li Si2 O7 H4'
_cod_database_code               9004238
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
1/2+x,-y,1/2+z
1/2+x,1/2-y,+z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.02010 0.02000 0.02470 0.00000 0.07300 0.00000
Li 0.11910 0.01680 0.01680 0.00000 -0.00400 0.00000
Si 0.07100 0.07400 0.07800 0.00800 0.00500 -0.00500
O1 0.01190 0.01350 0.08800 -0.01100 0.00800 -0.00500
O2 0.07300 0.01220 0.01150 0.02000 0.00000 -0.02000
O3 0.01880 0.01310 0.01650 0.07600 0.02500 -0.03000
O4 0.02210 0.02700 0.01470 -0.02000 0.02400 -0.03600
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.25000 0.60350 0.25000 ?
Li 0.25000 0.23950 0.25000 ?
Si 0.05250 0.15260 0.43660 ?
O1 0.00960 0.12110 0.32690 ?
O2 0.36100 0.20530 0.47030 ?
O3 0.00000 0.00000 0.50000 ?
O4 0.09330 0.85830 0.15940 ?
H1 0.04100 0.85500 0.10900 0.05200
H2 0.21900 0.94100 0.16400 0.03600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005263
