#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/33/9013312.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_9013312
loop_
_publ_author_name
'Angel, R. J.'
'Gatta, G. C.'
'Boffa Ballaran, T.'
'Carpenter, M. A.'
_publ_section_title
;
 The mechanism of coupling in the modulated structure of nepheline
 Note: natural sample
 Note: T = 200 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1465
_journal_page_last               1476
_journal_paper_doi               10.3749/canmin.46.6.1465
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Snipe River, Tambani, Malawi'
_chemical_formula_sum            'Al3.84 K0.57 Na3.24 O16 Si4.16'
_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                   9.9890
_cell_length_b                   9.9890
_cell_length_c                   8.3687
_cell_formula_units_Z            2
_cell_volume                     723.157
_database_code_amcsd             0006203
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    2.632
_cod_original_formula_sum        'K.57 Na3.24 (Al3.84 Si4.16) O16'
_cod_database_code               9013312
loop_
_space_group_symop_operation_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 0.00340 0.57000 0.02800
Na1 0.00000 0.00000 0.00340 0.24000 0.02800
Na2 0.55450 0.99720 0.50810 1.00000 0.02100
Al1 0.66667 0.33333 0.70140 0.48000 0.01200
Si1 0.66667 0.33333 0.70140 0.52000 0.01200
Al2 0.66667 0.33333 0.31340 0.48000 0.01300
Si2 0.66667 0.33333 0.31340 0.52000 0.01300
Al3 0.90610 0.66600 0.82230 0.48000 0.01300
Si3 0.90610 0.66600 0.82230 0.52000 0.01300
Al4 0.90680 0.66750 0.19590 0.48000 0.01100
Si4 0.90680 0.66750 0.19590 0.52000 0.01100
O1 0.66200 0.28580 0.50150 0.33333 0.02800
O2 0.97340 0.68300 0.00270 1.00000 0.03300
O3 0.82690 0.47750 0.25160 1.00000 0.03700
O4 0.83730 0.48960 0.76290 1.00000 0.03300
O5 0.77360 0.71450 0.82490 1.00000 0.01800
O6 0.77650 0.73300 0.20110 1.00000 0.02100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006203
