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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/9/00/59/9005950.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_9005950
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 = 293 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                 115.56
_cell_angle_gamma                90
_cell_length_a                   16.427
_cell_length_b                   12.478
_cell_length_c                   9.975
_cell_formula_units_Z            4
_cell_volume                     1844.536
_database_code_amcsd             0007532
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    3.270
_cod_original_formula_sum        'Na2 K Li Ti2 Fe2 Si8 O24'
_cod_database_code               9005950
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 0.26690 0.19650 0.31400
Na2 -0.26130 -0.19920 -0.30090
K1 0.00000 0.42058 0.25000
Li1 0.50200 0.43530 0.25600
Ti1 0.34250 0.32500 0.10340
Fe1 -0.33760 -0.31636 -0.09610
Ti2 0.08820 0.05243 0.11440
Fe2 -0.08770 -0.06111 -0.11180
Si1 0.14690 0.40781 0.06160
Sia -0.14360 -0.40499 -0.05880
Si2 0.52480 0.22580 0.08530
Si2a -0.52140 -0.22887 -0.08520
Si3 0.77060 0.47290 0.10960
Si3a -0.76980 -0.47541 -0.10870
Si4 0.89540 0.15005 0.07970
Si4a -0.89420 -0.14857 -0.08360
O1 0.95750 0.05060 0.07170
O1a -0.94940 -0.04450 -0.07170
O2 0.45530 0.32410 0.07190
O2a -0.45630 -0.32960 -0.06680
O3 0.10840 0.16770 0.25830
O3a -0.10990 -0.16950 -0.26710
O4 0.37080 0.43030 0.22400
O4a -0.37530 -0.44930 -0.25800
O5 0.20580 0.07400 0.09610
O5a -0.20900 -0.07920 -0.09010
O6 0.71330 0.36420 0.03860
O6a -0.70920 -0.36760 -0.04940
O7 0.21380 0.30980 0.07770
O7a -0.20500 -0.30310 -0.06590
O8 0.83280 0.49330 0.02230
O8a -0.83250 -0.48930 -0.01980
O9 0.15860 0.45140 0.22260
O9a -0.15950 -0.44770 -0.22170
O10 0.39690 0.21280 0.25070
O10a -0.39400 -0.20900 -0.25670
O11 0.46430 0.11610 0.02580
O11a -0.45970 -0.12000 -0.02750
O12 0.92720 0.26000 0.02480
O12a -0.93050 -0.25540 -0.03380
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007532
