#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/67/9016724.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_9016724
loop_
_publ_author_name
'McDonald, A. M.'
'Chao, G. Y.'
_publ_section_title
;
 Rogermitchellite, Na12(Sr,Na)24Ba4Zr26Si78(B,Si)12O246(OH)24·18H2O,
 a new mineral species from Mont Saint-Hilaire, Quebec:
 Description, structure determination and relationship with HFSE-bearing cyclosilicates
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.3749/canmin.48.2.267
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum
'B4.5 Ba2 H31.44 Na7.2 O144.72 Si40.5 Sr10.8 Zr13'
_chemical_name_mineral           Rogermitchellite
_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                   26.509
_cell_length_b                   26.509
_cell_length_c                   9.975
_cell_volume                     6070.581
_database_code_amcsd             0006329
_exptl_crystal_density_diffrn    3.340
_cod_original_formula_sum
'Na7.2 Sr10.8 Ba2 Zr13 Si40.5 B4.5 O144.72 H31.44'
_cod_database_code               9016724
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
Na1_1 0.91840 0.83700 0.49900 1.00000 0.05900 Na 0
Sr1 0.67649 0.58170 0.50050 0.91000 0.01700 Sr 0
Na1_2 0.67649 0.58170 0.50050 0.09000 0.01700 Na 0
Sr2 0.90510 0.58160 0.49970 0.89000 0.01600 Sr 0
Na2 0.90510 0.58160 0.49970 0.11000 0.01600 Na 0
Ba 0.66667 0.33333 0.50000 1.00000 0.01960 Ba 0
Zr1 0.83860 0.41930 0.50000 1.00000 0.01050 Zr 0
Zr2 0.83890 0.67753 0.49990 1.00000 0.01090 Zr 0
Zr3 0.00000 0.00000 0.50000 1.00000 0.00730 Zr 0
Si1_1 0.93550 0.67690 0.25010 1.00000 0.01000 Si 0
Si2_1 0.68020 0.44700 0.25010 1.00000 0.00700 Si 0
Si3 0.80860 0.48920 0.24980 1.00000 0.00900 Si 0
Si4 0.93540 0.41920 0.25000 1.00000 0.01100 Si 0
Si5 0.76700 0.57640 0.25020 1.00000 0.01000 Si 0
Si6 0.93410 0.77160 0.74960 1.00000 0.01400 Si 0
Si7 0.00000 0.90420 0.75000 1.00000 0.01000 Si 0
B1 0.00000 0.61480 0.25000 0.78000 0.07000 B 0
Si1_2 0.00000 0.61480 0.25000 0.22000 0.07000 Si 0
B2 0.00000 0.64430 0.75000 0.72000 0.05000 B 0
Si2_2 0.00000 0.64430 0.75000 0.28000 0.05000 Si 0
O1 0.77270 0.35610 0.38400 1.00000 0.01000 O 0
O2 0.90250 0.41560 0.38700 1.00000 0.01400 O 0
O3 0.70300 0.51830 0.25000 1.00000 0.01300 O 0
O4 0.77230 0.61200 0.38400 1.00000 0.01900 O 0
O5 0.00000 0.52220 0.75000 1.00000 0.00900 O 0
O6 0.84030 0.61240 0.61700 1.00000 0.01600 O 0
O7 0.90100 0.67290 0.38600 1.00000 0.01200 O 0
O8 0.94680 0.58270 0.75100 1.00000 0.01400 O 0
O9 0.83990 0.48390 0.11900 1.00000 0.01100 O 0
O10 0.73840 0.44090 0.25100 1.00000 0.01000 O 0
O11 0.84030 0.48420 0.38000 1.00000 0.01400 O 0
O12 0.99970 0.93530 0.61600 1.00000 0.02000 O 0
O13 0.81490 0.55370 0.24900 1.00000 0.01100 O 0
O14 0.64340 0.41620 0.11700 1.00000 0.01100 O 0
O15 0.90260 0.48740 0.61200 1.00000 0.01500 O 0
O16 0.00000 0.73590 0.25000 1.00000 0.01400 O 0
O17 0.94580 0.62040 0.25000 1.00000 0.01200 O 0
O18 0.00000 0.77980 0.75000 1.00000 0.01700 O 0
O19 0.90070 0.67270 0.11400 1.00000 0.01000 O 0
O20 0.90160 0.74110 0.61500 1.00000 0.02100 O 0
O21 0.94260 0.83800 0.75100 1.00000 0.02200 O 0
O22 0.83920 0.74100 0.38400 1.00000 0.02000 O 0
O-H23 0.99950 0.58480 0.37700 1.00000 0.02800 O 1
O-H24 0.00000 0.67280 0.61700 1.00000 0.02900 O 1
Wat25 0.99990 0.83320 0.41100 1.00000 0.06700 O 2
Wat26 0.00000 0.50000 0.50000 0.40000 0.10000 O 2
Wat27 0.99900 0.75800 0.96100 0.42000 0.10000 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
;
2023-05-10T18:57:18+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_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:19+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Na1'  converted to 'Na1_1'
duplicated label 'Na1' at index 2 converted to 'Na1_2'
the first duplicated label 'Si1'  converted to 'Si1_1'
duplicated label 'Si1' at index 17 converted to 'Si1_2'
the first duplicated label 'Si2'  converted to 'Si2_1'
duplicated label 'Si2' at index 19 converted to 'Si2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006329
