#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/9/9000287.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_9000287
loop_
_publ_author_name
'Simmons W B'
'Peacor D R'
_publ_section_title
;
 Refinement of the crystal structure of a volcanic nepheline
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1711
_journal_page_last               1719
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Al3.6 K Na3 O15.999 Si4.4'
_[local]_cod_chemical_formula_sum_orig 'Na3 K (Al3.6 Si4.4) O15.999'
_chemical_name_mineral           Nepheline
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.003
_cell_length_b                   10.003
_cell_length_c                   8.381
_cell_volume                     726.251
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na 0.99720 0.44320 0.99130 1.00000
K 0.00000 0.00000 0.98930 1.00000
Al1 0.33330 0.66670 0.18770 0.51000
Si1 0.33330 0.66670 0.18770 0.49000
Si2 0.33330 0.66670 0.79900 0.58000
Al2 0.33330 0.66670 0.79900 0.42000
Si3 0.09330 0.33440 0.30900 0.84000
Al3 0.09330 0.33440 0.30900 0.16000
Al4 0.09340 0.33180 0.68240 0.73000
Si4 0.09340 0.33180 0.68240 0.27000
O1 0.33270 0.70240 0.98460 0.33300
O2 0.02690 0.31680 0.49210 1.00000
O3 0.17130 0.52350 0.72100 1.00000
O4 0.16470 0.51080 0.23930 1.00000
O5 0.22580 0.28730 0.30990 1.00000
O6 0.22290 0.26570 0.68920 1.00000
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
Na 0.03117 0.01901 0.01922 0.01217 0.00147 0.00110
K 0.03878 0.03878 0.03452 0.01939 0.00000 0.00000
Al1 0.01369 0.01369 0.01245 0.00684 0.00000 0.00000
Si1 0.01369 0.01369 0.01245 0.00684 0.00000 0.00000
Si2 0.02281 0.02281 0.01423 0.01141 0.00000 0.00000
Al2 0.02281 0.02281 0.01423 0.01141 0.00000 0.00000
Si3 0.00798 0.00874 0.01566 0.00342 -0.00331 -0.00110
Al3 0.00798 0.00874 0.01566 0.00342 -0.00331 -0.00110
Al4 0.01026 0.01255 0.00961 0.00608 -0.00441 -0.00184
Si4 0.01026 0.01255 0.00961 0.00608 -0.00441 -0.00184
O1 0.04296 0.03003 0.03736 0.03079 -0.03053 -0.02501
O2 0.02357 0.04562 0.01566 0.02319 -0.00772 -0.00662
O3 0.02509 0.02167 0.06512 0.01331 0.00037 0.00809
O4 0.00836 0.00836 0.03665 0.00190 -0.00147 0.00589
O5 0.01407 0.02623 0.01032 0.01445 -0.00184 0.00000
O6 0.02395 0.01673 0.02918 0.01445 -0.00405 0.00110