#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000294.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_9000294
loop_
_publ_author_name
'Cannillo, E.'
'Rossi, G.'
'Ungaretti, L.'
_publ_section_title
;
 The crystal structure of elpidite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              106
_journal_page_last               109
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'H6 Na2 O18 Si6 Zr'
_chemical_name_mineral           Elpidite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.14
_cell_length_b                   14.68
_cell_length_c                   14.65
_cell_volume                     1535.543
_database_code_amcsd             0000303
_exptl_crystal_density_diffrn    2.594
_cod_original_formula_sum        'Zr Si6 Na2 O18 H6'
_cod_database_code               9000294
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2+y,z
x,1/2-y,-z
x,y,1/2-z
-x,-y,1/2+z
-x,-y,-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
Zr 0.00749 0.00218 0.00544 0.00000 0.00000 -0.00109
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr 0.49500 0.25000 0.50000 ?
Si1 0.77200 0.38540 0.64620 0.00507
Si2 0.50860 0.04760 0.64130 0.00646
Si3 0.21700 0.39280 0.64350 0.00621
Na1 0.43620 0.22990 0.75000 0.02622
Na2 -0.00270 0.25000 0.50000 0.02558
O1 0.99660 0.40470 0.63920 0.01849
O2 0.71560 0.35380 0.75000 0.01684
O3 0.70770 0.30990 0.57720 0.01748
O4 0.67810 0.48250 0.62770 0.01938
O5 0.52850 0.07130 0.75000 0.01178
O6 0.49040 0.14050 0.58860 0.01520
O7 0.30290 0.48880 0.61190 0.00646
O8 0.28810 0.37700 0.75000 0.01001
O9 0.29280 0.30970 0.58230 0.01013
Wat1 0.01040 0.11300 0.58100 0.03306
Wat2 0.12330 0.18950 0.75000 0.03850
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000303