#------------------------------------------------------------------------------
#$Date: 2023-05-21 10:14:28 +0300 (Sun, 21 May 2023) $
#$Revision: 283907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013787.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_9013787
loop_
_publ_author_name
'Grice, J. D.'
'Rowe, R.'
'Poirier, G.'
'Pratt, A.'
'Francis, J.'
_publ_section_title
;Bussyite-(Ce), a new beryllium silicate mineral species from Mont
 Saint-Hilaire, Quebec Locality: Poudrette quarry, Mont Saint-Hilaire, Quebec,
 Canada
;
_journal_issue                   1
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              193
_journal_page_last               204
_journal_paper_doi               10.3749/canmin.47.1.193
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source
'Poudrette quarry, Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum
;Be5.176 Ca0.764 Ce0.824 Eu0.008 F4 Gd0.078 H7.72 La0.236 Mg0.012 Mn0.485
 Na3.652 Nd0.374 O33.15 Pr0.114 Si8.824 Sm0.08 Th0.174 Y0.242
;
_chemical_name_mineral           Bussyite-(Ce)
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.127
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6445
_cell_length_b                   13.9212
_cell_length_c                   16.5909
_cell_volume                     2674.112
_database_code_amcsd             0006285
_exptl_crystal_density_diffrn    3.368
_cod_original_formula_sum
;Ce.824 Nd.374 Y.242 Th.174 Pr.114 Sm.08 Gd.078 Eu.008 (Ca.764 La.236) Na3.652
 O33.15 Mn.485 Mg.012 Si8.824 Be5.176 F4 H7.72
;
_cod_database_code               9013787
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Ce1 0.14869 0.25501 0.39821 0.41200 0.01515 Ce 0
Nd1 0.14869 0.25501 0.39821 0.18700 0.01515 Nd 0
Y1 0.14869 0.25501 0.39821 0.12100 0.01515 Y 0
Th1 0.14869 0.25501 0.39821 0.08700 0.01515 Th 0
Pr1 0.14869 0.25501 0.39821 0.05700 0.01515 Pr 0
Sm1 0.14869 0.25501 0.39821 0.04000 0.01515 Sm 0
Gd1 0.14869 0.25501 0.39821 0.03900 0.01515 Gd 0
Eu1 0.14869 0.25501 0.39821 0.00400 0.01515 Eu 0
Ca 0.00000 0.45863 0.25000 0.76400 0.02050 Ca 0
La 0.00000 0.45863 0.25000 0.23600 0.02050 La 0
Na1 0.00000 0.73890 0.25000 0.55000 0.03780 Na 0
Wat1 0.00000 0.73890 0.25000 0.45000 0.03780 O 2
Na2 0.16860 0.54350 0.40040 0.55000 0.03390 Na 0
Wat2 0.16860 0.54350 0.40040 0.45000 0.03390 O 2
Na3 0.17250 0.98020 0.41240 0.55000 0.04530 Na 0
Wat3 0.17250 0.98020 0.41240 0.45000 0.04530 O 2
Na4 0.18740 0.24690 -0.03820 0.25000 0.05660 Na 0
Wat4 0.18740 0.24690 -0.03820 0.45000 0.05660 O 2
Mn 0.00000 0.07534 0.25000 0.48500 0.03420 Mn 0
Na 0.00000 0.07534 0.25000 0.40200 0.03420 Na 0
Mg 0.00000 0.07534 0.25000 0.01200 0.03420 Mg 0
Si1 0.20532 0.90024 0.23466 1.00000 0.02760 Si 0
Si2 0.08150 0.10560 0.06150 0.46300 0.01540 Si 0
Be2 0.08150 0.10560 0.06150 0.53700 0.01530 Be 0
Si3 0.08092 0.60954 0.08162 1.00000 0.02800 Si 0
Si4 0.16350 0.25345 0.17442 1.00000 0.02350 Si 0
Si5 0.09190 0.88860 0.07360 0.64000 0.01420 Si 0
Si5a 0.05210 0.81080 0.08730 0.20900 0.02600 Si 0
Be5a 0.05210 0.81080 0.08730 0.15100 0.02600 Be 0
Be6 0.25230 0.60250 0.21910 0.94000 0.01000 Be 0
Si6 0.25230 0.60250 0.21910 0.06000 0.01000 Si 0
Be7 0.04790 0.40410 0.07800 0.96000 0.01800 Be 0
Si7 0.04790 0.40410 0.07800 0.04000 0.01800 Si 0
O1 0.31770 0.89540 0.18520 1.00000 0.01790 O 0
O2 0.17940 0.00270 0.27200 1.00000 0.02000 O 0
O3 0.08920 0.86870 0.17210 1.00000 0.02370 O 0
O4 0.28100 0.31960 0.19060 1.00000 0.02300 O 0
O5 -0.02720 0.10840 0.11100 1.00000 0.01460 O 0
O6 0.04480 0.12920 -0.03580 1.00000 0.02420 O 0
O7 0.18060 0.18200 0.09870 1.00000 0.02380 O 0
O8 0.14140 0.99960 0.06020 1.00000 0.03640 O 0
O9 -0.00530 0.69250 0.11380 1.00000 0.04200 O 0
O10 0.21310 0.62500 0.12060 1.00000 0.01530 O 0
O11 0.07130 0.61990 -0.01680 1.00000 0.02400 O 0
O12 0.03200 0.50910 0.11320 1.00000 0.02140 O 0
O13 0.05040 0.32200 0.15120 1.00000 0.01860 O 0
O14 0.15470 0.19090 0.25570 1.00000 0.01300 O 0
O15 0.32780 0.31090 0.46430 1.00000 0.01850 O 0
F16 0.13900 0.60140 0.26560 1.00000 0.03720 F 0
F17 0.16200 0.39900 0.03030 1.00000 0.04600 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
;
2023-05-21T08:54:39+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 0006285
