#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014705.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_9014705
loop_
_publ_author_name
'Yakovenchuk, V. N.'
'Ivanyuk, G. Y.'
'Krivovichev, S. V.'
'Pakhomovsky, Y. A.'
'Selivanova, E. A.'
'Korchak, J. A.'
'Men'shikov, Y. P.'
'Drogobuzhskaya, S. V.'
'Zalkind, O. A.'
_publ_section_title
;
 Eliseevite, Na1.5Li[Ti2Si4O12.5(OH)1.5]*2H2O, a new microporous titanosilicate
 from the Lovozero alkaline massif (Kola Peninsula, Russia)
 Note y-coordinate for O3 changed from .218 to reproduce reported bond lengths
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1624
_journal_page_last               1629
_journal_paper_doi               10.2138/am.2011.3726
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source
'the Lovozero alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum            'H5.5 Li Na1.5 O16 Si4 Ti2'
_chemical_name_mineral           Eliseevite
_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                 90.782
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.483
_cell_length_b                   8.669
_cell_length_c                   5.246
_cell_volume                     1249.744
_database_code_amcsd             0018483
_exptl_crystal_density_diffrn    2.716
_cod_original_formula_sum        'Na1.5 Li Ti2 Si4 O16 H5.5'
_cod_database_code               9014705
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.16550 0.19720 -0.37970 0.75000 0.02520 Na 0
Li 0.00000 0.36750 0.25000 1.00000 0.00900 Li 0
Ti 0.16410 0.40570 0.12560 1.00000 0.01400 Ti 0
Si1 0.26590 0.58970 0.29010 1.00000 0.01240 Si 0
Si2 0.09100 0.09900 0.03070 1.00000 0.02590 Si 0
O1 0.20700 0.57730 0.28900 1.00000 0.01480 O 0
O2 0.28730 0.76020 0.26630 1.00000 0.01700 O 0
O3 0.10490 0.02180 0.30220 1.00000 0.04800 O 0
O4 0.13310 0.43400 0.42350 1.00000 0.01650 O 0
O5 0.28730 0.49200 0.04900 1.00000 0.01480 O 0
O6 0.12190 0.25140 -0.00830 1.00000 0.02100 O 0
O-H7 0.03290 0.13100 0.01420 0.75000 0.04100 O 1
O7 0.03290 0.13100 0.01420 0.25000 0.04100 O 0
Wat8 -0.03760 0.38540 -0.04900 1.00000 0.14400 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:23+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018483
