#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004667.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_9004667
loop_
_publ_author_name
'Petersen, O. V.'
'Giester, G.'
'Brandstatter, F.'
'Niedermayr, G.'
_publ_section_title
;Nabesite, Na2BeSi4O10.4H2O, a new mineral species from the Ilimaussaq
 alkaline complex, South Greenland Sample: T = 293 K Locality: Ilimaussaq
 alkaline complex, South Greenland
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              173
_journal_page_last               181
_journal_paper_doi               10.2113/gscanmin.40.1.173
_journal_volume                  40
_journal_year                    2002
_chemical_compound_source        'Ilimaussaq alkaline complex, South Greenland'
_chemical_formula_sum            'Be H8 Na2 O14 Si4'
_chemical_name_mineral           Nabesite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.748
_cell_length_b                   10.133
_cell_length_c                   11.954
_cell_volume                     1180.774
_database_code_amcsd             0005760
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    2.247
_cod_original_formula_sum        'Na2 Be Si4 O14 H8'
_cod_database_code               9004667
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.02823 0.19660 0.81506 0.02878 Na 0
Na2 0.37372 0.25369 0.73922 0.04470 Na 0
Be 0.24232 0.26224 0.25678 0.00840 Be 0
Si1 0.08393 0.35478 0.06419 0.00750 Si 0
Si2 0.39961 0.36283 0.44722 0.00765 Si 0
Si3 0.29128 0.14866 0.03408 0.00839 Si 0
Si4 0.20023 0.14856 0.47842 0.00781 Si 0
O1 0.11930 0.34407 0.19374 0.01217 O 0
O2 0.12092 0.49694 0.01041 0.01716 O 0
O3 -0.07946 0.32732 0.04934 0.01433 O 0
O4 0.16731 0.24433 -0.00928 0.01126 O 0
O5 0.34741 0.36353 0.32118 0.01214 O 0
O6 0.56197 0.32609 0.44915 0.01601 O 0
O7 0.31580 0.25353 0.52237 0.01135 O 0
O8 0.32791 0.17820 0.16101 0.01294 O 0
O9 0.24094 -0.00340 0.01423 0.01378 O 0
O10 0.17608 0.15933 0.34733 0.01483 O 0
OW1 0.22056 0.07549 0.76168 0.02770 O 0
OW2 0.16099 0.37520 0.73814 0.03160 O 0
OW3 -0.05881 0.02080 0.94934 0.03790 O 0
OW4 0.47439 0.44438 0.80888 0.03940 O 0
H1 0.24900 0.00900 0.80700 0.06600 H 0
H2 0.20900 0.04900 0.68900 0.06700 H 0
H3 0.17100 0.44200 0.75900 0.04500 H 0
H4 0.09500 0.38300 0.69900 0.05900 H 0
H5 -0.07700 0.02900 0.02250 0.04700 H 0
H6 0.03400 0.01100 0.95900 0.10200 H 0
H7 0.44600 0.52700 0.78800 0.07400 H 0
H8 0.55400 0.40400 0.76500 0.07500 H 0
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
;
2023-05-10T18:49:26+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 0005760
