#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/03/9010306.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_9010306
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
 Sample: P = .0001 GPa, in air after decompression
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1446
_journal_page_last               1455
_journal_paper_doi               10.2138/am.2007.2501
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source
'intrusive aplite of Snipe River, Tambani, Nyasaland, Malawi'
_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                   9.9907
_cell_length_b                   9.9907
_cell_length_c                   8.3695
_cell_formula_units_Z            2
_cell_volume                     723.472
_database_code_amcsd             0004428
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.631
_cod_original_formula_sum        'K.54 Na3.24 Ca.03 Al4 Si4 O16'
_cod_database_code               9010306
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 0.00350 0.54000 0.03448
NaK 0.00000 0.00000 0.00350 0.24000 0.03448
CaK 0.00000 0.00000 0.00350 0.03000 0.03448
Na 0.55414 0.99762 0.50785 1.00000 0.02594
AlT1 0.66667 0.33333 0.70209 1.00000 0.01355
SiT2 0.66667 0.33333 0.31353 1.00000 0.01392
SiT3 0.90606 0.66644 0.82291 1.00000 0.01334
AlT4 0.90620 0.66767 0.19635 1.00000 0.01306
O1 0.67080 0.29570 0.50080 0.33333 0.03480
O2 0.97316 0.68409 0.00228 1.00000 0.03106
O3 0.82600 0.47725 0.25143 1.00000 0.03600
O4 0.83662 0.48965 0.76565 1.00000 0.03280
O5 0.77305 0.71396 0.82379 1.00000 0.01929
O6 0.77664 0.73391 0.20013 1.00000 0.02300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004428
