#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015453.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_9015453
loop_
_publ_author_name
'Sokolova, E.'
'Hawthorne, F. C.'
_publ_section_title
;
 From structure topology to chemical composition. V. Titanium silicates:
 The crystal chemistry of nacareniobsite-(Ce)
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1333
_journal_page_last               1342
_journal_paper_doi               10.3749/canmin.46.5.1333
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source
'Kvanefjeld, Ilimaussaq alkaline complex, South Greenland'
_chemical_formula_sum
'Ca2.92 Ce0.54 F2.76 Gd0.04 La0.24 Na2.9 Nb0.75 Nd0.18 O15.24 Pr0.06 Si4 Sm0.04 Sr0.04 Ta0.01 Ti0.24 Y0.04'
_chemical_name_mineral           Nacareniobsite-(Ce)
_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                   7.468
_cell_length_b                   5.689
_cell_length_c                   18.891
_cell_volume                     786.841
_database_code_amcsd             0019480
_exptl_crystal_density_diffrn    3.537
_cod_original_formula_sum
'Ca2.92 Ce.54 La.24 Nd.18 Pr.06 Sm.04 Gd.04 Y.04 Na2.9 Sr.04 (Nb.75 Ta.01 Ti.24) Si4 O15.24 F2.76'
_cod_database_code               9015453
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
CaMH 0.09570 0.65930 0.19209 0.70000 0.01570 Ca 0
CeMH 0.09570 0.65930 0.19209 0.14000 0.01570 Ce 0
LaMH 0.09570 0.65930 0.19209 0.06000 0.01570 La 0
NdMH 0.09570 0.65930 0.19209 0.05000 0.01570 Nd 0
PrMH 0.09570 0.65930 0.19209 0.02000 0.01570 Pr 0
SmMH 0.09570 0.65930 0.19209 0.01000 0.01570 Sm 0
GdMH 0.09570 0.65930 0.19209 0.01000 0.01570 Gd 0
YMH 0.09570 0.65930 0.19209 0.01000 0.01570 Y 0
CaAP 0.59740 0.66180 0.18970 0.46000 0.01390 Ca 0
NaAP 0.59740 0.66180 0.18970 0.25000 0.01390 Na 0
SrAP 0.59740 0.66180 0.18970 0.02000 0.01390 Sr 0
CeAP 0.59740 0.66180 0.18970 0.13000 0.01390 Ce 0
LaAP 0.59740 0.66180 0.18970 0.06000 0.01390 La 0
NdAP 0.59740 0.66180 0.18970 0.04000 0.01390 Nd 0
PrAP 0.59740 0.66180 0.18970 0.01000 0.01390 Pr 0
SmAP 0.59740 0.66180 0.18970 0.01000 0.01390 Sm 0
GdAP 0.59740 0.66180 0.18970 0.01000 0.01390 Gd 0
YAP 0.59740 0.66180 0.18970 0.01000 0.01390 Y 0
NbMO1 0.00000 0.00000 0.00000 0.75000 0.02060 Nb 0
TaMO1 0.00000 0.00000 0.00000 0.01000 0.02060 Ta 0
TiMO1 0.00000 0.00000 0.00000 0.24000 0.02060 Ti 0
NaMO2 0.50000 0.00000 0.00000 0.80000 0.04900 Na 0
CaMO2 0.50000 0.00000 0.00000 0.20000 0.04900 Ca 0
NaMO3 0.74670 0.50050 -0.00030 0.80000 0.03380 Na 0
CaMO3 0.74670 0.50050 -0.00030 0.20000 0.03380 Ca 0
Sil 0.34660 0.15440 0.14010 1.00000 0.01830 Si 0
Si2 0.78320 0.15340 0.13833 1.00000 0.00680 Si 0
O1 0.21910 0.14900 0.06240 1.00000 0.02500 O 0
O2 0.83290 0.14160 0.05860 1.00000 0.02100 O 0
O3 0.33800 0.39370 0.18380 1.00000 0.01950 O 0
O4 0.84550 0.39480 0.18090 1.00000 0.01920 O 0
O5 0.33470 0.92970 0.19130 1.00000 0.01390 O 0
O6 0.85100 0.93130 0.18940 1.00000 0.01400 O 0
O7 0.55510 0.14700 0.11960 1.00000 0.03200 O 0
OXOM 0.02020 0.70580 0.06170 0.62000 0.01680 O 0
FXOM 0.02020 0.70580 0.06170 0.38000 0.01680 F 0
F 0.52070 0.66240 0.06380 1.00000 0.02180 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
;
2023-05-23T09:20:11+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 0019480
