#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011831.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_9011831
loop_
_publ_author_name
'Camara, F.'
'Ottolini, L.'
'Devouard, B.'
'Garvie, L. A. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Sazhinite-(La), Na3LaSi6O15(H2O)2, a new mineral from the
 Aris phonolite, Nambia: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              405
_journal_page_last               418
_journal_paper_doi               10.1180/0026461067040343
_journal_volume                  70
_journal_year                    2006
_chemical_compound_source        'Aris phonolite, Nambia'
_chemical_formula_sum
'Ca0.16 Ce0.7 H5.72 La0.82 Na6 Nd0.08 O34.5 Pr0.04 S0.12 Si11.88 Th0.18'
_chemical_name_mineral           Sazhinite-(La)
_space_group_IT_number           25
_symmetry_space_group_name_Hall  'P 2 -2'
_symmetry_space_group_name_H-M   'P m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.415
_cell_length_b                   15.515
_cell_length_c                   7.164
_cell_volume                     824.173
_database_code_amcsd             0014578
_exptl_crystal_density_diffrn    2.640
_cod_original_formula_sum
'Na6 La.82 Ce.7 Nd.08 Pr.04 Th.18 Ca.16 (Si11.88 S.12) O34.5 H5.72'
_cod_database_code               9011831
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,z
-x,y,z
-x,-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
Na1 0.50000 0.25500 0.06220 1.00000 0.03600 Na 0
Na2 0.22090 0.50000 0.92980 1.00000 0.06800 Na 0
Na3 0.25850 0.07450 0.25530 0.50000 0.03700 Na 0
LaM 0.00000 0.26020 0.04900 0.41000 0.00700 La 0
CeM 0.00000 0.26020 0.04900 0.35000 0.00700 Ce 0
NdM 0.00000 0.26020 0.04900 0.04000 0.00700 Nd 0
PrM 0.00000 0.26020 0.04900 0.02000 0.00700 Pr 0
ThM 0.00000 0.26020 0.04900 0.09000 0.00700 Th 0
CaM 0.00000 0.26020 0.04900 0.08000 0.00700 Ca 0
Si1 0.29230 0.09880 0.79920 0.99000 0.00700 Si 0
S1 0.29230 0.09880 0.79920 0.01000 0.00700 S 0
Si2 0.29370 0.40180 0.34040 0.99000 0.01100 Si 0
S2 0.29370 0.40180 0.34040 0.01000 0.01100 S 0
Si3 0.00000 0.16610 0.54150 0.99000 0.00700 Si 0
S3 0.00000 0.16610 0.54150 0.01000 0.00700 S 0
Si4 0.00000 0.36090 0.63950 0.99000 0.00800 Si 0
S4 0.00000 0.36090 0.63950 0.01000 0.00800 S 0
O1 0.26140 0.00000 0.86910 1.00000 0.01400 O 0
O2 0.24770 0.33570 0.18100 1.00000 0.02900 O 0
O3 0.24280 0.16350 0.96060 1.00000 0.01500 O 0
O4 0.17690 0.11280 0.60890 1.00000 0.01600 O 0
O5 0.17680 0.39150 0.53070 1.00000 0.02900 O 0
O6 0.26480 0.50000 0.26350 1.00000 0.01600 O 0
O7 0.00000 0.17600 0.32340 1.00000 0.01400 O 0
O8 0.00000 0.25560 0.65940 1.00000 0.01700 O 0
O9 0.00000 0.39320 0.84840 1.00000 0.02800 O 0
O10 0.50000 0.10840 0.73160 1.00000 0.01400 O 0
O11 0.50000 0.39360 0.41510 1.00000 0.01900 O 0
Wat12 0.50000 0.38730 0.83180 1.00000 0.04000 O 2
Wat13 0.00000 0.00000 0.20100 0.50000 0.06600 O 2
Wat14 0.42100 0.10680 0.28000 0.50000 0.07400 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:44+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 0014578
