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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/9/00/59/9005951.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_9005951
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 = 493 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                 115.51
_cell_angle_gamma                90
_cell_length_a                   16.426
_cell_length_b                   12.532
_cell_length_c                   9.995
_cell_formula_units_Z            4
_cell_volume                     1856.894
_database_code_amcsd             0007533
_diffrn_ambient_temperature      493
_exptl_crystal_density_diffrn    3.248
_cod_original_formula_sum        'Na2 K Li Ti2 Fe2 Si8 O24'
_cod_database_code               9005951
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 0.26580 0.19560 0.31460
Na2 -0.26280 -0.19830 -0.30340
K1 0.00000 0.41880 0.25000
Li1 0.50000 0.43660 0.26000
Ti1 0.34160 0.32480 0.10270
Fe1 -0.33820 -0.31600 -0.09690
Ti2 0.08750 0.05240 0.11430
Fe2 -0.08840 -0.06130 -0.11250
Si1 0.14570 0.40720 0.06030
Si1a -0.14470 -0.40460 -0.05950
Si2 0.52390 0.22580 0.08420
Si2a -0.52190 -0.22970 -0.08560
Si3 0.76980 0.47330 0.10870
Si3a -0.77110 -0.47640 -0.11060
Si4 0.89440 0.14900 0.07860
Si4a -0.89460 -0.14790 -0.08360
O1 0.95810 0.05080 0.07300
O1a -0.94880 -0.04390 -0.06970
O2 0.45390 0.32390 0.07090
O2a -0.45680 -0.32950 -0.06570
O3 0.10690 0.16870 0.25840
O3a -0.11040 -0.16740 -0.26860
O4 0.36970 0.42940 0.22130
O4a -0.37580 -0.44850 -0.25830
O5 0.20420 0.07340 0.09530
O5a -0.20980 -0.07950 -0.09140
O6 0.71290 0.36710 0.03620
O6a -0.71010 -0.36820 -0.04880
O7 0.21420 0.30970 0.07740
O7a -0.20460 -0.30370 -0.06560
O8 0.83420 0.49390 0.02500
O8a -0.83350 -0.49100 -0.02230
O9 0.15930 0.45110 0.22100
O9a -0.16060 -0.44830 -0.22200
O10 0.39640 0.21470 0.25160
O10a -0.39570 -0.20720 -0.25590
O11 0.46330 0.11880 0.02200
O11a -0.46000 -0.12060 -0.02600
O12 0.92560 0.25880 0.02350
O12a -0.92970 -0.25340 -0.03130
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007533
