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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/59/9005948.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_9005948
loop_
_publ_author_name
'Kunz, M.'
'Armbruster, T.'
'Lager, G. A.'
'Schultz, A. J.'
'Goyette, R. J.'
'Lottermoser, W.'
'Amthauer, G.'
_publ_section_title
;
 Fe, Ti ordering and octahedral distortions in acentric neptunite:
 temperature dependent X-ray and neutron structure refinements
 and Mossbauer Spectroscopy
 Sample: T = 15 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              199
_journal_page_last               213
_journal_volume                  18
_journal_year                    1991
_chemical_compound_source        'San Benito, California, USA'
_chemical_formula_sum            'Fe2 K Li Na2 O24 Si8 Ti2'
_chemical_name_mineral           Neptunite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.63
_cell_angle_gamma                90
_cell_length_a                   16.436
_cell_length_b                   12.436
_cell_length_c                   9.966
_cell_formula_units_Z            4
_cell_volume                     1836.600
_database_code_amcsd             0007530
_diffrn_ambient_temperature      15
_exptl_crystal_density_diffrn    3.284
_cod_original_formula_sum        'Na2 K Li Ti2 Fe2 Si8 O24'
_cod_database_code               9005948
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 0.26590 0.19580 0.31050
Na2 -0.26080 -0.19950 -0.30170
K1 0.00000 0.42060 0.25000
Li1 0.50250 0.43600 0.25500
Ti1 0.34280 0.32620 0.10320
Fe1 -0.33680 -0.31490 -0.09460
Ti2 0.09000 0.05000 0.11750
Fe2 -0.08700 -0.06230 -0.11070
Si1 0.14650 0.40820 0.05990
Si1a -0.14390 -0.40580 -0.05990
Si2 0.52470 0.22580 0.08430
Si2a -0.52160 -0.22800 -0.08690
Si3 0.77020 0.47200 0.10740
Si3a -0.76950 -0.47450 -0.11000
Si4 0.89540 0.15120 0.07960
Si4a -0.89510 -0.14940 -0.08500
O1 0.95690 0.04980 0.06950
O1a -0.95080 -0.04610 -0.07390
O2 0.45590 0.32430 0.07120
O2a -0.45610 -0.32870 -0.06850
O3 0.10850 0.16810 0.25750
O3a -0.11040 -0.17000 -0.26830
O4 0.37050 0.43060 0.22230
O4a -0.37450 -0.44820 -0.25670
O5 0.20620 0.07340 0.09480
O5a -0.20770 -0.07870 -0.09070
O6 0.71190 0.36260 0.03910
O6a -0.70920 -0.36630 -0.05200
O7 0.21350 0.30920 0.07500
O7a -0.20510 -0.30440 -0.06780
O8 0.83170 0.49150 0.01840
O8a -0.83120 -0.48820 -0.01920
O9 0.15780 0.44980 0.22090
O9a -0.15870 -0.44790 -0.22380
O10 0.39620 0.21240 0.24980
O10a -0.39290 -0.20940 -0.25730
O11 0.46410 0.11510 0.02690
O11a -0.46010 -0.11850 -0.03220
O12 0.92860 0.26060 0.02560
O12a -0.93160 -0.25760 -0.03620
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007530
