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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002508.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_9002508
loop_
_publ_author_name
'Evans, H. T.'
'Konnert, J. A.'
'Ross, M.'
_publ_section_title
;The crystal structure of tetranatrolite from Mont Saint-Hilaire, Quebec, and
 its chemical and structural relationship to paranatrolite and gonnardite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1808
_journal_page_last               1815
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Al2.15 Ca0.3 H8 Na1.7 O12.72 Si2.85'
_chemical_name_mineral           Gonnardite
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.197
_cell_length_b                   13.197
_cell_length_c                   6.630
_cell_volume                     1154.686
_database_code_amcsd             0002597
_exptl_crystal_density_diffrn    2.305
_cod_original_formula_sum        '(Si2.85 Al2.15) O12.72 (Na1.7 Ca.3) H8'
_cod_database_code               9002508
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si1 0.00000 0.00000 0.00000 0.57000 0.02250
Al1 0.00000 0.00000 0.00000 0.43000 0.02250
Si2 0.05440 0.13300 0.62140 0.57000 0.02140
Al2 0.05440 0.13300 0.62140 0.43000 0.02140
O1 0.39440 0.25000 0.12500 1.00000 0.02200
O2 0.13330 0.06270 0.48130 1.00000 0.03200
O3 0.05060 0.09180 0.86030 1.00000 0.01500
Na 0.69140 0.25000 0.12500 0.85000 0.03200
Ca 0.69140 0.25000 0.12500 0.15000 0.03200
Wat4 0.13340 0.25000 0.12500 1.00000 0.04700
Wat5 0.87200 0.26000 0.18200 0.18000 0.03300