#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010300.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_9010300
loop_
_publ_author_name
'Gatta, G. D.'
'Angel, R. J.'
_publ_section_title
;
 Elastic behavior and pressure-induced structural evolution of nepheline:
 Implications for the nature of the modulated superstructure
 Locality: intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi
 Sample: P = .0001 GPa, in air
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1446
_journal_page_last               1455
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'Al4 Ca0.03 K0.54 Na3.24 O16 Si4'
_chemical_name_mineral           Nepheline
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.9995
_cell_length_b                   9.9995
_cell_length_c                   8.3766
_cell_volume                     725.362
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.624
_[local]_cod_chemical_formula_sum_orig 'K.54 Na3.24 Ca.03 Al4 Si4 O16'
_cod_database_code               9010300
_amcsd_database_code             AMCSD#0004421
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
_atom_site_U_iso_or_equiv
K 0.00000 0.00000 0.00410 0.54000 0.03296
NaK 0.00000 0.00000 0.00410 0.24000 0.03296
CaK 0.00000 0.00000 0.00410 0.03000 0.03296
Na 0.55412 0.99724 0.50845 1.00000 0.02537
AlT1 0.66667 0.33333 0.70194 1.00000 0.01271
SiT2 0.66667 0.33333 0.31362 1.00000 0.01423
SiT3 0.90568 0.66614 0.82276 1.00000 0.01378
AlT4 0.90645 0.66759 0.19630 1.00000 0.01235
O1 0.66190 0.28910 0.50178 0.33333 0.03350
O2 0.97288 0.68347 0.00309 1.00000 0.03350
O3 0.82649 0.47750 0.25170 1.00000 0.03807
O4 0.83665 0.48973 0.76444 1.00000 0.03390
O5 0.77365 0.71475 0.82462 1.00000 0.02064
O6 0.77607 0.73287 0.20149 1.00000 0.02315