#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004918.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_9004918
loop_
_publ_author_name
'McDonald, A. M.'
'Chao, G. Y.'
_publ_section_title
;
 Bobtraillite, (Na,Ca)13Sr11(Zr,Y,Nb)14Si42B6O132(OH)12*12H2O,
 a new mineral species from mont Saint-Hilaire, Quebec: description,
 structure determination and relationship to benitoite and wadeite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              747
_journal_page_last               758
_journal_paper_doi               10.2113/gscanmin.43.2.747
_journal_volume                  43
_journal_year                    2005
_chemical_compound_source
'Poudrette quarry, Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum            'B3 H18 Na6.462 O78 Si21 Sr5.496 Zr7'
_chemical_name_mineral           Bobtraillite
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   19.720
_cell_length_b                   19.720
_cell_length_c                   9.9788
_cell_volume                     3360.646
_database_code_amcsd             0006016
_exptl_crystal_density_diffrn    3.120
_cod_original_formula_sum        'Na6.462 Sr5.496 Zr7 Si21 B3 O78 H18'
_cod_database_code               9004918
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,1/2+z
y,-x+y,-z
-x,-x+y,1/2-z
-x+y,-x,z
-x+y,y,1/2+z
-x,-y,-z
y,x,1/2-z
-y,x-y,z
x,x-y,1/2+z
x-y,x,-z
x-y,-y,1/2-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
Nal 0.78230 0.89130 0.99970 0.83700 0.02800 Na 0
Na2 0.67190 0.67180 0.49470 0.24000 0.04800 Na 0
Sr 0.43604 0.56401 0.50000 0.91600 0.01400 Sr 0
Zr1 0.56592 0.78293 0.50000 1.00000 0.00880 Zr 0
Zr2 0.00000 0.00000 0.50000 1.00000 0.00660 Zr 0
Si1 0.87020 0.00000 0.75000 1.00000 0.01180 Si 0
Si2 0.69223 0.91164 0.75010 1.00000 0.01230 Si 0
Si3 0.56438 0.65133 0.75000 1.00000 0.01060 Si 0
Si4 0.42971 0.74333 0.75000 1.00000 0.00950 Si 0
B 0.47980 0.47980 0.75000 1.00000 0.01500 B 0
O1 0.47760 0.78460 0.61640 1.00000 0.01560 O 0
O2 0.47790 0.69320 0.38240 1.00000 0.01500 O 0
O3 0.65170 0.86830 0.61640 1.00000 0.02600 O 0
O4 0.78090 0.92370 0.74970 1.00000 0.02160 O 0
O5 0.99990 0.08850 0.38600 1.00000 0.02600 O 0
O6 0.55850 0.86740 0.38700 1.00000 0.01580 O 0
O7 0.55840 0.69110 0.61410 1.00000 0.01430 O 0
O8 0.65160 0.78360 0.38430 1.00000 0.02600 O 0
O9 0.48930 0.56180 0.74980 1.00000 0.01460 O 0
O10 0.40050 0.64920 0.74980 1.00000 0.01190 O 0
O11 0.64230 0.64230 0.75000 1.00000 0.01300 O 0
O12 0.70280 0.00000 0.75000 1.00000 0.02000 O 0
O-H13 0.44180 0.44180 0.62160 1.00000 0.02500 O 1
Wat14 0.77620 0.99980 0.09070 1.00000 0.05800 O 2
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:44+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
;
2024-08-02T12:20:49+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH13' -> 'O-H13'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006016
