#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013794.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_9013794
loop_
_publ_author_name
'Bellezza, M.'
'Merlino, S.'
'Perchiazzi, N.'
_publ_section_title
;Mosandrite: Structural and crystal-chemical relationships with rinkite
 Norway
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              897
_journal_page_last               908
_journal_paper_doi               10.3749/canmin.47.4.897
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source
'nepheline syenite pegmatites on Laven Island, Langesundsfjord, Norway'
_chemical_formula_sum
'Ca3.58 Ce1.1 F0.9 H2.738 Na0.24 Nb0.04 O17.8 Si4 Ti0.96 Zr0.08'
_chemical_name_mineral           Mosandrite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.37
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.398
_cell_length_b                   5.595
_cell_length_c                   18.662
_cell_volume                     757.294
_database_code_amcsd             0006295
_exptl_crystal_density_diffrn    3.408
_cod_original_formula_sum
'(Ti.96 Nb.04) O17.8 Na.24 Ca3.58 Ce1.1 Zr.08 Si4 F.9 H2.738'
_cod_database_code               9013794
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
TiM1 0.00000 0.00000 0.00000 0.96000 0.02300 Ti 0
NbM1 0.00000 0.00000 0.00000 0.04000 0.02300 Nb 0
WatM2 0.50000 0.00000 0.00000 0.70000 0.02700 O 2
NaM2 0.50000 0.00000 0.00000 0.14000 0.02700 Na 0
CaM2 0.50000 0.00000 0.00000 0.16000 0.02700 Ca 0
NaM3 0.75070 0.50130 0.00040 0.05000 0.02800 Na 0
CaM3 0.75070 0.50130 0.00040 0.23000 0.02800 Ca 0
CeM3 0.75070 0.50130 0.00040 0.07000 0.02800 Ce 0
CaM4 0.09440 0.66580 0.19250 0.65000 0.01600 Ca 0
CeM4 0.09440 0.66580 0.19250 0.31000 0.01600 Ce 0
ZrM4 0.09440 0.66580 0.19250 0.04000 0.01600 Zr 0
CaM5 0.59730 0.66460 0.19180 0.83000 0.01600 Ca 0
CeM5 0.59730 0.66460 0.19180 0.17000 0.01600 Ce 0
Sil 0.35040 0.16050 0.13850 1.00000 0.01400 Si 0
Si2 0.78370 0.15950 0.13650 1.00000 0.01400 Si 0
O1 0.21350 0.15790 0.06110 1.00000 0.03200 O 0
O2 0.83790 0.15040 0.05810 1.00000 0.03000 O 0
O3 0.33690 0.39910 0.18500 1.00000 0.02100 O 0
O4 0.84640 0.39840 0.18170 1.00000 0.02400 O 0
O5 0.33660 0.93260 0.19030 1.00000 0.02200 O 0
O6 0.85210 0.93370 0.18860 1.00000 0.01900 O 0
O7 0.55690 0.15430 0.11890 1.00000 0.04000 O 0
O-HF1 0.03110 0.69580 0.06230 0.65000 0.03600 O 0
FF1 0.03110 0.69580 0.06230 0.35000 0.03600 F 0
WatF2 0.52950 0.66590 0.06110 0.46000 0.04300 O 2
O-HF2 0.52950 0.66590 0.06110 0.44000 0.04300 O 0
FF2 0.52950 0.66590 0.06110 0.10000 0.04300 F 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:21:53+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:52+03:00
;Changed the following '_atom_site_aniso_label' values:
'OHF1' -> 'O-HF1'
'OHF2' -> 'O-HF2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006295
