#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003631.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_9003631
loop_
_publ_author_name
'Lee Y'
'Hriljac J A'
'Vogt T'
_publ_section_title
;Variable-temperature structural studies of tetranatrolite from Mt.
 Saint-Hilaire: Synchrotron X-ray powder diffraction and Rietveld analysis
 Sample: T = 200 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              247
_journal_page_last               251
_journal_paper_doi               10.2138/am.2005.1696
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Al2.315 Ca0.474 H8 Na1.462 O12.102 Si2.685'
_chemical_name_mineral           Tetranatrolite
_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                   12.9815
_cell_length_b                   12.9815
_cell_length_c                   6.6808
_cell_formula_units_Z            4
_cell_volume                     1125.844
_diffrn_ambient_temperature      473.15
_cod_original_formula_sum        '(Si2.685 Al2.315) O12.102 Na1.462 Ca.474 H8'
_cod_database_code               9003631
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Si SiT1 0.00000 0.00000 0.00000 0.53700 0.01190 0
Al AlT1 0.00000 0.00000 0.00000 0.46300 0.01190 0
Si SiT2 0.05640 0.13400 0.62240 0.53700 0.01190 0
Al AlT2 0.05640 0.13400 0.62240 0.46300 0.01190 0
O O1 0.38420 0.25000 0.12500 1.00000 0.02060 0
O O2 0.13560 0.05910 0.48810 1.00000 0.02060 0
O O3 0.05330 0.09500 0.86500 1.00000 0.02060 0
Na Na 0.69250 0.25000 0.12500 0.73100 0.02400 0
Ca Ca 0.69250 0.25000 0.12500 0.23700 0.02400 0
O Wat4 0.12580 0.25000 0.12500 1.00000 0.02700 2
O Wat5 0.94200 0.25000 0.12500 0.05100 0.02700 2
