#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014116.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_9014116
loop_
_publ_author_name
'Morrison, S. M.'
'Downs, R. T.'
'Domanik, K. J.'
'Yang, H.'
'Doell, D.'
_publ_section_title
;
 Nioboaeschynite-(Ce), Ce(NbTi)O6
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i64
_journal_page_last               i65
_journal_paper_doi               10.1107/S1600536812031765
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source
'Upper Fir carbonatite, Kamloops mining division, British Columbia, Canada'
_chemical_formula_sum
'Ca0.25 Ce0.348 Fe0.03 Gd0.01 La0.12 Nb1.14 Nd0.14 O6 Pr0.04 Sm0.02 Sr0.01 Th0.06 Ti0.86 Y0.02'
_chemical_name_mineral           Nioboaeschynite-(Ce)
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0563
_cell_length_b                   7.560
_cell_length_c                   5.3637
_cell_volume                     448.328
_database_code_amcsd             0019173
_exptl_crystal_density_diffrn    5.440
_cod_original_formula_sum
'Ce.348 Nd.14 La.12 Pr.04 Sm.02 Y.02 Gd.01 Th.06 Fe.03 Sr.01 Ca.25 (Nb1.14 Ti.86) O6'
_cod_database_code               9014116
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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
CeA 0.45727 0.25000 0.03835 0.31000 0.00893 Ce 0
NdA 0.45727 0.25000 0.03835 0.14000 0.00893 Nd 0
LaA 0.45727 0.25000 0.03835 0.12000 0.00893 La 0
PrA 0.45727 0.25000 0.03835 0.04000 0.00893 Pr 0
SmA 0.45727 0.25000 0.03835 0.02000 0.00893 Sm 0
YA 0.45727 0.25000 0.03835 0.02000 0.00893 Y 0
GdA 0.45727 0.25000 0.03835 0.01000 0.00893 Gd 0
ThA 0.45727 0.25000 0.03835 0.06000 0.00893 Th 0
FeA 0.45727 0.25000 0.03835 0.03000 0.00893 Fe 0
SrA 0.45727 0.25000 0.03835 0.01000 0.00893 Sr 0
CaA* 0.43380 0.25000 0.05000 0.25000 0.01800 Ca 0
NbB 0.35726 0.50690 0.53830 0.57000 0.01227 Nb 0
TiB 0.35726 0.50690 0.53830 0.43000 0.01227 Ti 0
O1 0.28750 0.44170 0.87200 1.00000 0.01260 O 0
O2 0.52590 0.46150 0.73100 1.00000 0.01050 O 0
O3 0.62210 0.25000 0.33890 1.00000 0.01240 O 0
O4 0.35600 0.25000 0.45260 1.00000 0.01230 O 0
CeC 0.15860 0.25000 0.57800 0.03800 0.06300 Ce 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
;
2023-05-23T09:22:29+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 0019173
