#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$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_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_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
_[local]_cod_chemical_formula_sum_orig
'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_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
Na1 0.04600 0.04800 0.08800 0.02600 -0.01600 -0.01600
Sr1 0.01400 0.01700 0.01700 0.00600 0.00000 -0.00200
Na1 0.01400 0.01700 0.01700 0.00600 0.00000 -0.00200
Sr2 0.01500 0.01500 0.01800 0.00800 0.00300 0.00300
Na2 0.01500 0.01500 0.01800 0.00800 0.00300 0.00300
Ba 0.01580 0.01580 0.02700 0.00790 0.00000 0.00000
Zr1 0.00880 0.01300 0.00870 0.00500 0.00050 0.00000
Zr2 0.01200 0.01200 0.00870 0.00600 0.00200 0.00010
Zr3 0.01000 0.01000 0.00100 0.00520 0.00000 0.00000
Si1 0.00600 0.00400 0.01600 -0.00100 0.00000 0.00000
Si2 0.00900 0.00200 0.01100 0.00500 0.00000 0.00000
Si3 0.00900 0.00800 0.01000 0.00500 0.00000 0.00000
Si4 0.01000 0.01400 0.01000 0.00600 0.00100 -0.00100
Si5 0.00800 0.00900 0.01200 0.00400 -0.00100 0.00100
Si6 0.01600 0.01300 0.01400 0.00600 -0.00100 -0.00300
Si7 0.01100 0.01400 0.00400 0.00500 -0.00100 0.00000
B1 0.03000 0.15000 0.07000 0.08000 0.02000 0.08000
Si1 0.03000 0.15000 0.07000 0.08000 0.02000 0.08000
B2 0.02000 0.02000 0.07000 0.00000 -0.11000 0.07000
Si2 0.02000 0.02000 0.07000 0.00000 -0.11000 0.07000
O1 0.02200 0.00800 0.00000 0.00800 -0.01100 -0.00900
O2 0.01400 0.01500 0.00700 0.00400 0.00600 0.00200
O3 0.00200 0.00000 0.02200 -0.01000 0.00400 0.00200
O4 0.01200 0.00500 0.03100 -0.00200 -0.00100 -0.00900
O5 0.01300 0.01000 0.00600 0.00600 -0.00200 -0.00100
O6 0.01500 0.00400 0.02500 0.00300 0.00900 0.00300
O7 0.01600 0.00600 0.01600 0.00800 0.00700 0.00000
O8 0.01800 0.00700 0.02200 0.01000 0.00100 0.00200
O9 0.02100 0.00600 0.00900 0.00800 0.00500 0.00000
O11 0.01700 0.01200 0.01200 0.00600 -0.00100 -0.00200
O12 0.02300 0.02200 0.01400 0.01000 0.00300 0.00600
O13 0.01100 0.00300 0.02300 0.00600 0.00100 -0.00300
O14 0.01000 0.01000 0.00900 0.00100 -0.00900 0.00100
O15 0.01900 0.02200 0.00500 0.01100 0.00000 -0.00300
O17 0.01200 0.01300 0.01500 0.00800 0.00100 0.00300
O18 0.01300 0.01000 0.03000 0.00600 0.00300 0.00100
O19 0.01400 0.00600 0.01200 0.00600 -0.00900 0.00500
O20 0.01900 0.02800 0.01700 0.01200 -0.01400 -0.01800
O22 0.02400 0.02800 0.01300 0.01600 0.00300 0.01700
O-H23 0.04200 0.02000 0.02000 0.01900 -0.00300 0.01600
O-H24 0.00300 0.04000 0.03000 0.00100 0.00300 0.00200
Wat25 0.08000 0.06000 0.07000 0.04000 -0.01000 -0.01000
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
Na1 0.91840 0.83700 0.49900 1.00000 0.05900
Sr1 0.67649 0.58170 0.50050 0.91000 0.01700
Na1 0.67649 0.58170 0.50050 0.09000 0.01700
Sr2 0.90510 0.58160 0.49970 0.89000 0.01600
Na2 0.90510 0.58160 0.49970 0.11000 0.01600
Ba 0.66667 0.33333 0.50000 1.00000 0.01960
Zr1 0.83860 0.41930 0.50000 1.00000 0.01050
Zr2 0.83890 0.67753 0.49990 1.00000 0.01090
Zr3 0.00000 0.00000 0.50000 1.00000 0.00730
Si1 0.93550 0.67690 0.25010 1.00000 0.01000
Si2 0.68020 0.44700 0.25010 1.00000 0.00700
Si3 0.80860 0.48920 0.24980 1.00000 0.00900
Si4 0.93540 0.41920 0.25000 1.00000 0.01100
Si5 0.76700 0.57640 0.25020 1.00000 0.01000
Si6 0.93410 0.77160 0.74960 1.00000 0.01400
Si7 0.00000 0.90420 0.75000 1.00000 0.01000
B1 0.00000 0.61480 0.25000 0.78000 0.07000
Si1 0.00000 0.61480 0.25000 0.22000 0.07000
B2 0.00000 0.64430 0.75000 0.72000 0.05000
Si2 0.00000 0.64430 0.75000 0.28000 0.05000
O1 0.77270 0.35610 0.38400 1.00000 0.01000
O2 0.90250 0.41560 0.38700 1.00000 0.01400
O3 0.70300 0.51830 0.25000 1.00000 0.01300
O4 0.77230 0.61200 0.38400 1.00000 0.01900
O5 0.00000 0.52220 0.75000 1.00000 0.00900
O6 0.84030 0.61240 0.61700 1.00000 0.01600
O7 0.90100 0.67290 0.38600 1.00000 0.01200
O8 0.94680 0.58270 0.75100 1.00000 0.01400
O9 0.83990 0.48390 0.11900 1.00000 0.01100
O10 0.73840 0.44090 0.25100 1.00000 0.01000
O11 0.84030 0.48420 0.38000 1.00000 0.01400
O12 0.99970 0.93530 0.61600 1.00000 0.02000
O13 0.81490 0.55370 0.24900 1.00000 0.01100
O14 0.64340 0.41620 0.11700 1.00000 0.01100
O15 0.90260 0.48740 0.61200 1.00000 0.01500
O16 0.00000 0.73590 0.25000 1.00000 0.01400
O17 0.94580 0.62040 0.25000 1.00000 0.01200
O18 0.00000 0.77980 0.75000 1.00000 0.01700
O19 0.90070 0.67270 0.11400 1.00000 0.01000
O20 0.90160 0.74110 0.61500 1.00000 0.02100
O21 0.94260 0.83800 0.75100 1.00000 0.02200
O22 0.83920 0.74100 0.38400 1.00000 0.02000
O-H23 0.99950 0.58480 0.37700 1.00000 0.02800
O-H24 0.00000 0.67280 0.61700 1.00000 0.02900
Wat25 0.99990 0.83320 0.41100 1.00000 0.06700
Wat26 0.00000 0.50000 0.50000 0.40000 0.10000
Wat27 0.99900 0.75800 0.96100 0.42000 0.10000
_journal_paper_doi 10.3749/canmin.48.2.267