#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/03/9010305.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_9010305
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 = 7.462 GPa
;
_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                   9.5587
_cell_length_b                   9.5587
_cell_length_c                   8.1051
_cell_formula_units_Z            2
_cell_volume                     641.338
_database_code_amcsd             0004427
_diffrn_ambient_pressure         7.462e+06
_exptl_crystal_density_diffrn    2.968
_cod_original_cell_volume        641.337
_cod_original_formula_sum        'K.54 Na3.24 Ca.03 Al4 Si4 O16'
_cod_database_code               9010305
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 0.00280 0.54000 0.02200
NaK 0.00000 0.00000 0.00280 0.24000 0.02200
CaK 0.00000 0.00000 0.00280 0.03000 0.02200
Na 0.56008 0.00140 0.50640 1.00000 0.01950
AlT1 0.66667 0.33333 0.71012 1.00000 0.01080
SiT2 0.66667 0.33333 0.30483 1.00000 0.01010
SiT3 0.92358 0.67276 0.82528 1.00000 0.01000
AlT4 0.92423 0.67448 0.19201 1.00000 0.01140
O1 0.66667 0.33333 0.50180 1.00000 0.02990
O2 0.01431 0.70341 0.00170 1.00000 0.01430
O3 0.84080 0.47580 0.24460 1.00000 0.02020
O4 0.84570 0.48260 0.78590 1.00000 0.01640
O5 0.78010 0.71440 0.84170 1.00000 0.00770
O6 0.78660 0.73960 0.18620 1.00000 0.01970
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004427
