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#$Date: 2020-04-28 23:37:39 +0300 (Tue, 28 Apr 2020) $
#$Revision: 251244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557939.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_1557939
loop_
_publ_author_name
'Wadoski-Romeijn, E.'
'Armbruster, T.'
_publ_section_title
;
 Topotactic transformation and dehydration of the zeolite gismondine to a
 novel Ca feldspar structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1988
_journal_page_last               1997
_journal_paper_doi               10.2138/am.2013.4495
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum            'Al8 Ca4 H36 O50 Si8'
_chemical_name_common            Ca4(Al8Si8O32)18H2O
_chemical_name_mineral           gismondine
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.363(1)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.0214(1)
_cell_length_b                   10.5997(1)
_cell_length_c                   9.8327(1)
_cell_volume                     1043.579(18)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            gismondine-RT.cif
_cod_data_source_block           gismondine-RT
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Ca4 Al8 Si8 O50 H36'
_cod_database_code               1557939
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x,y+1/2,-z+1/2
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Si1 1.0 0.41466(3) 0.11265(3) 0.18172(3) Uiso 0.00791(7) Si
Si2 1.0 0.90803(3) 0.86989(3) 0.16043(3) Uiso 0.00807(7) Si
Al1 1.0 0.09669(4) 0.11315(3) 0.16898(4) Uiso 0.00806(8) Al
Al2 1.0 0.59069(4) 0.86664(3) 0.14869(4) Uiso 0.00840(8) Al
Ca1 0.898(3) 0.71584(11) 0.07706(5) 0.35506(5) Uiso 0.03260(17) Ca
Ca2 0.102(3) 0.7656(9) 0.0735(6) 0.3411(5) Uiso 0.03260(17) Ca
O1 1.0 0.07975(12) 0.15644(11) 0.00011(10) Uiso 0.0199(2) O
O2 1.0 0.26200(10) 0.07645(10) 0.21320(11) Uiso 0.01744(19) O
O3 1.0 0.43436(11) 0.14800(10) 0.02494(9) Uiso 0.01679(19) O
O4 1.0 0.24443(10) 0.40355(11) 0.30367(11) Uiso 0.01680(19) O
O5 1.0 0.00001(12) 0.98590(10) 0.21336(11) Uiso 0.0212(2) O
O6 1.0 0.04550(10) 0.24264(9) 0.26038(10) Uiso 0.01675(18) O
O7 1.0 0.46405(11) 0.22850(9) 0.27766(9) Uiso 0.01574(18) O
O8 1.0 0.51116(10) 0.99406(9) 0.22607(9) Uiso 0.01262(16) O
OW1 1.0 0.25920(16) 0.10418(15) 0.50260(13) Uiso 0.0340(3) O
OW2 1.0 0.59255(15) 0.12702(13) 0.54227(15) Uiso 0.0316(3) O
OW3 1.0 0.91067(16) 0.11644(14) 0.50028(15) Uiso 0.0356(3) O
OW4 0.508(5) 0.7720(4) 0.2377(4) 0.2350(5) Uiso 0.0553(14) O
OW5 0.492(5) 0.7417(4) 0.3172(3) 0.4044(5) Uiso 0.0570(14) O
OW6A 0.2500 0.7788(10) 0.2036(10) 0.1636(11) Uiso 0.0450(18) O
OW6B 0.2500 0.7517(9) 0.1657(9) 0.1153(9) Uiso 0.0450(18) O
H11 1.0 0.222(4) 0.1861(19) 0.514(4) Uiso 0.096(14) H
H21 1.0 0.258(4) 0.102(4) 0.4053(10) Uiso 0.094(14) H
H12 1.0 0.545(3) 0.2042(17) 0.534(3) Uiso 0.058(9) H
H22 1.0 0.556(4) 0.078(3) 0.612(3) Uiso 0.101(14) H
H13 1.0 0.951(3) 0.1977(16) 0.496(3) Uiso 0.068(10) H
H23 1.0 0.926(3) 0.070(3) 0.580(2) Uiso 0.073(10) H