#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010663.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_9010663
loop_
_publ_author_name
'Grice, J. D.'
'Rowe, R.'
'Poirier, G.'
'Wight, Q.'
_publ_section_title
;
 Tundrite-(Ce) from Mount Saint-Hilaire, Quebec: Crystal-structure
 analysis and species characterization
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              413
_journal_page_last               422
_journal_paper_doi               10.3749/canmin.46.2.413
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Mount Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum
;C2 H0.25 Ca0.039 Ce1.03 La0.621 Na1.906 Nb0.109 Nd0.229 O12.11 Pr0.081 Si
 Sm0.014 Ti0.875
;
_chemical_name_mineral           Tundrite-(Ce)
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.981
_cell_angle_beta                 70.791
_cell_angle_gamma                100.947
_cell_length_a                   7.5760
_cell_length_b                   13.9252
_cell_length_c                   5.0290
_cell_volume                     488.363
_database_code_amcsd             0006184
_exptl_crystal_density_diffrn    4.221
_cod_original_formula_sum
;Ce1.03 La.621 Nd.229 Pr.081 Sm.014 Na1.906 Ca.039 Ti.875 Nb.109 Si C2 O12.11
 H.25
;
_cod_database_code               9010663
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ce1 0.01040 0.01190 0.00770 0.00036 -0.00438 0.00224
Ce2 0.01120 0.01420 0.00620 0.00402 -0.00127 0.00148
La2 0.01120 0.01420 0.00620 0.00402 -0.00127 0.00148
Nd2 0.01120 0.01420 0.00620 0.00402 -0.00127 0.00148
Pr2 0.01120 0.01420 0.00620 0.00402 -0.00127 0.00148
Sm2 0.01120 0.01420 0.00620 0.00402 -0.00127 0.00148
Na1 0.03900 0.01200 0.01400 0.00100 0.01100 -0.00220
Na2 0.03000 0.03200 0.02700 0.00680 -0.00830 -0.00010
Ca2 0.03000 0.03200 0.02700 0.00680 -0.00830 -0.00010
Na3 0.04900 0.01900 0.01400 -0.01000 -0.01200 0.00300
Ti 0.01300 0.01330 0.00970 0.00200 -0.00370 0.00080
Nb 0.01300 0.01330 0.00970 0.00200 -0.00370 0.00080
Si 0.00960 0.01140 0.00510 0.00180 -0.00290 0.00080
C1 0.01500 0.01400 0.01300 0.00500 -0.00400 0.00100
C2 0.01000 0.01600 0.01000 0.00100 -0.00100 0.00300
O1 0.00900 0.01100 0.00900 0.00130 -0.00340 0.00120
O2 0.01200 0.01400 0.00700 0.00400 -0.00300 -0.00070
O3 0.00900 0.01300 0.00900 -0.00020 -0.00300 0.00210
O4 0.01300 0.01500 0.00700 0.00300 -0.00260 0.00300
O5 0.01200 0.01200 0.00800 0.00000 -0.00400 0.00220
O6 0.01500 0.01100 0.00700 0.00500 -0.00100 0.00250
O7 0.02700 0.01900 0.01700 -0.00200 -0.00700 0.00900
O8 0.02500 0.02800 0.02100 -0.00100 -0.00900 -0.01000
O9 0.02800 0.01600 0.01300 0.00300 -0.00900 0.00400
O10 0.02600 0.02000 0.01400 0.00300 -0.01100 -0.00300
O11 0.01400 0.01700 0.01200 -0.00100 -0.00600 0.00300
O12 0.01400 0.01400 0.01100 0.00400 -0.00300 0.00000
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
Ce1 0.65730 0.77970 0.59520 1.00000 0.00968
Ce2 0.21950 0.77840 0.31190 0.03000 0.01052
La2 0.21950 0.77840 0.31190 0.62100 0.01052
Nd2 0.21950 0.77840 0.31190 0.22900 0.01052
Pr2 0.21950 0.77840 0.31190 0.08100 0.01052
Sm2 0.21950 0.77840 0.31190 0.01400 0.01052
Na1 0.00000 0.00000 0.50000 1.00000 0.02120
Na2 0.13750 0.47190 0.17590 0.90600 0.02990
Ca2 0.13750 0.47190 0.17590 0.03900 0.02990
Na3 0.50000 0.50000 0.50000 1.00000 0.02860
Ti 0.60840 0.99963 0.19570 0.87500 0.01200
Nb 0.60840 0.99963 0.19570 0.10900 0.01200
Si 0.96220 0.85797 0.91290 1.00000 0.00850
C1 0.79210 0.35460 0.23740 1.00000 0.01360
C2 0.60110 0.65200 0.06010 1.00000 0.01250
O1 0.93390 0.75550 0.70840 1.00000 0.00970
O2 0.79390 0.91730 0.91170 1.00000 0.01090
O3 0.16290 0.91610 0.72600 1.00000 0.01070
O4 0.95750 0.84370 0.22690 1.00000 0.01150
O5 0.40700 0.91790 0.06630 1.00000 0.01100
O6 0.55070 0.91910 0.49700 1.00000 0.01150
O7 0.87180 0.38110 0.98890 1.00000 0.02120
O8 0.80800 0.40680 0.46290 1.00000 0.02650
O9 0.33280 0.37740 0.76770 1.00000 0.01780
O10 0.40230 0.39390 0.17620 1.00000 0.01950
O11 0.30720 0.73340 0.74630 1.00000 0.01430
O12 0.54620 0.73920 0.13370 1.00000 0.01300
O-H13 0.77900 0.78100 0.03300 0.11000 0.03000
H5 0.27000 0.90000 0.19000 0.07000 0.03000
H6 0.53000 0.86000 0.65000 0.07000 0.03000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006184