#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014323.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_9014323
loop_
_publ_author_name
'Cannillo, E.'
'Mazzi, F.'
'Rossi, G.'
_publ_section_title
;
 The crystal structure of neptunite
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              200
_journal_page_last               208
_journal_paper_doi               10.1107/S0365110X66002627
_journal_volume                  21
_journal_year                    1966
_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           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.43
_cell_angle_gamma                90
_cell_length_a                   16.46
_cell_length_b                   12.50
_cell_length_c                   10.01
_cell_formula_units_Z            4
_cell_volume                     1860.008
_database_code_amcsd             0018847
_exptl_crystal_density_diffrn    3.243
_cod_original_formula_sum        '(Fe2 Ti2) Na2 K Li Si8 O24'
_cod_database_code               9014323
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
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-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
Fe2+1 0.34020 0.32110 0.09830 0.50000 0.01925
Ti1 0.34020 0.32110 0.09830 0.50000 0.01925
Fe2+2 0.08830 0.05610 0.11280 0.50000 0.01925
Ti2 0.08830 0.05610 0.11280 0.50000 0.01925
Na 0.26400 0.19830 0.30940 1.00000 0.02609
K 0.00000 0.42040 0.25000 1.00000 0.02178
Li 0.50000 0.43530 0.25000 1.00000 0.05661
Si1 0.14520 0.40600 0.05660 1.00000 0.01013
Si2 0.52330 0.22800 0.08550 1.00000 0.01013
Si3 0.76980 0.47410 0.10830 1.00000 0.01013
Si4 0.89420 0.14910 0.08160 1.00000 0.01013
O1 0.95380 0.04460 0.06880 1.00000 0.01824
O2 0.45490 0.32530 0.06660 1.00000 0.01824
O3 0.10990 0.16730 0.26640 1.00000 0.01824
O4 0.37230 0.43870 0.23480 1.00000 0.01824
O5 0.20500 0.07960 0.08880 1.00000 0.01824
O6 0.71220 0.36770 0.04270 1.00000 0.01824
O7 0.20880 0.30770 0.07070 1.00000 0.01824
O8 0.83390 0.49190 0.02390 1.00000 0.01824
O9 0.15920 0.45050 0.21480 1.00000 0.01824
O10 0.39750 0.21040 0.25410 1.00000 0.01824
O11 0.46130 0.11730 0.02390 1.00000 0.01824
O12 0.92910 0.25620 0.03160 1.00000 0.01824
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018847
