#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/21/2102100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2102100
loop_
_publ_author_name
'Gualtieri, A. F.'
_publ_section_title
;
 Study of NH₄⁺ in the zeolite phillipsite by combined synchrotron
 powder diffraction and IR spectroscopy
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               593
_journal_paper_doi               10.1107/S0108768100002032
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety
'Al1.21 H4.04 N1.01 Na0.10 Si2.99 O8,2.37(H2 O)'
_chemical_formula_sum            'Al1.2 H8.8 N Na0.1 O10.4 Si3'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 125.024(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.0122(8)
_cell_length_b                   14.1943(12)
_cell_length_c                   8.7284(17)
_cell_volume                     1015.8(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_type           'x-ray synchrotron'
_diffrn_radiation_wavelength     1.00473
_refine_ls_goodness_of_fit_all   11.34
_refine_ls_number_parameters     25
_refine_ls_number_restraints     54
_cod_data_source_file            na0099.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'Al1.2 H8.8 N1 Na0.1 O10.4 Si3'
_cod_database_code               2102100
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y+1/2,-z
-x,-y,-z
+x,-y+1/2,+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Si1 .7363(3) .0193(4) .2960(3) .037(9) Uiso 1.0
Si2 .4250(2) .1390(5) .0160(3) .045(7) Uiso 1.0
Si3 .0462(4) .0106(4) .2745(3) .041(8) Uiso 1.0
Si4 .1204(6) .1345(3) .0359(4) .032(9) Uiso 1.0
O1 .0805(4) .1034(4) .1874(3) .051(7) Uiso 1.0
O2 .6461(3) .5782(3) .1759(2) .021(9) Uiso 1.0
O3 .5992(4) .1032(5) .2033(5) .066(9) Uiso 1.0
O4 .0136(3) .9095(5) .1728(3) .047(8) Uiso 1.0
O5 .8849(4) .0444(4) .2703(4) .064(7) Uiso 1.0
O6 .3113(4) .3774(6) .1023(3) .037(8) Uiso 1.0
O7 .7988(3) .4866(5) .5153(2) .036(9) Uiso 1.0
O8 .56610(10) .75 .0415(3) .091(7) Uiso 1.0
O9 .0834(2) .25 .0242(2) .033(9) Uiso 1.0
O(W1) .7005(4) .75 .4136(5) .020(10) Uiso .95(3)
O(W2) .8994(4) .25 .5411(3) .060(10) Uiso 1.0
O(W3) .3121(2) .8691(7) .1233(4) .080(10) Uiso .62(5)
O(W4) .7058(7) .25 .7920(5) .080(10) Uiso .55(3)
O(W5) .5 .5 .5 .070(10) Uiso 1.0
Na(II') .6733(5) .1652(7) .5162(5) .090(10) Uiso .10(3)
N(I) .8791(4) .25 .1898(4) .070(10) Uiso 1.0
H(I1) .881(3) .25 .2947(9) .06(2) Uiso 1.0
H(I2) .982(8) .25 .221(5) .06(2) Uiso 1.0
H(I3) .8260(10) .3020(10) .122(3) .06(2) Uiso 1.0
N(II) .4599(4) .7052(5) .5066(7) .060(10) Uiso .51(4)
H(II1) .3710(10) .7270(10) .501(5) .06(2) Uiso .51(4)
H(II2) .5310(10) .679(3) .6200(10) .06(2) Uiso .51(4)
H(II3) .5110(10) .75230(10) .488(2) .06(2) Uiso .51(4)
H(II4) .4260(10) .6590(10) .4160(10) .06(2) Uiso .51(4)
loop_
_atom_type_symbol
Si
O
Na
N
H
