#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001992.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_9001992
loop_
_publ_author_name
'Armbruster, T.'
_publ_section_title
;
 Si,Al ordering in the double-ring silicate armenite, BaCa2Al6Si9O30.2H2O:
 A single-crystal X-ray and 29Si MAS NMR study
;
_journal_name_full               'American Mineralogist'
_journal_page_first              92
_journal_page_last               101
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al6 Ba Ca2 H4 O32.11 Si9'
_chemical_name_mineral           Armenite
_space_group_IT_number           30
_symmetry_space_group_name_Hall  'P 2 -2bc'
_symmetry_space_group_name_H-M   'P n c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.660
_cell_length_b                   10.697
_cell_length_c                   13.874
_cell_volume                     2769.334
_exptl_crystal_density_diffrn    2.758
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2053'
_[local]_cod_chemical_formula_sum_orig 'Ba Ca2 Si9 Al6 O32.11 H4'
_cod_database_code               9001992
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2+z
-x,-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
Ba 0.25003 0.75472 0.06890 1.00000 0.01475
Ca1 0.41820 0.24750 0.05160 1.00000 0.01406
Ca2 0.08250 0.25360 0.09310 1.00000 0.01406
SiTd1 0.29560 0.45810 0.20700 1.00000 0.00456
AlTd2 0.13020 -0.05120 -0.29700 1.00000 0.00887
SiTd3 0.58300 0.33210 0.20660 1.00000 0.00621
SiTd4 0.20810 0.04600 0.21030 1.00000 0.00975
AlTd5 0.37220 0.95600 0.20810 1.00000 0.00621
SiTd6 0.08570 0.66090 -0.29400 1.00000 0.00684
AlTd7 0.58890 0.33280 0.43520 1.00000 0.00785
AlTd8 0.08510 0.67250 -0.06620 1.00000 0.00811
SiTd9 0.28900 0.45470 0.43130 1.00000 0.00532
SiTdA 0.12520 0.53250 0.43240 1.00000 0.00773
SiTdB 0.37210 0.96020 0.43700 1.00000 0.00557
SiTdC 0.20900 0.45970 -0.06220 1.00000 0.00912
AlTc1 0.25110 0.25300 0.07190 1.00000 0.00608
AlTc2 0.00000 0.00000 0.06590 1.00000 0.00418
SiTc3 0.00000 0.50000 0.06740 1.00000 0.00431
SiTc4 0.50000 0.00000 0.07470 1.00000 0.01039
AlTc5 0.50000 0.50000 0.07460 1.00000 0.00988
O11 0.38510 0.99250 0.32760 1.00000 0.01267
O12 0.29410 0.42290 0.31910 1.00000 0.01646
O13 0.10770 -0.01040 -0.17800 1.00000 0.01267
O14 0.44150 0.66220 0.31880 1.00000 0.01393
O15 0.20490 0.08200 0.32450 1.00000 0.01393
O16 0.93970 0.16090 0.31660 1.00000 0.01520
O21 0.20790 0.49730 0.46040 1.00000 0.01267
O22 0.12490 0.79180 -0.32210 1.00000 0.01646
O23 0.11520 0.82340 -0.03760 1.00000 0.01393
O24 0.35640 0.56220 0.18630 1.00000 0.01393
O25 0.33800 0.92700 -0.03990 1.00000 0.01267
O26 0.14640 0.94550 0.18670 1.00000 0.01393
O27 0.38070 0.79950 0.17920 1.00000 0.01013
O28 0.21950 0.52040 0.17410 1.00000 0.01013
O29 0.29070 0.49940 -0.03530 1.00000 0.01520
O210 0.28310 0.98180 0.17960 1.00000 0.01520
O211 0.37840 0.68750 -0.03490 1.00000 0.01267
O212 0.16040 0.58060 -0.03860 1.00000 0.00975
O31 0.07000 0.46770 0.13240 1.00000 0.01140
O32 0.07180 0.44390 -0.50300 1.00000 0.00887
O33 0.19250 0.17080 0.14700 1.00000 0.00887
O34 -0.01830 0.12940 0.13620 1.00000 0.01520
O35 0.18760 0.33880 0.00420 1.00000 0.01013
O36 -0.01130 0.37360 0.00460 1.00000 0.01646
O37 0.48320 0.87640 0.00860 1.00000 0.00507
O38 0.48710 0.63730 0.14040 1.00000 0.00253
O39 0.31190 0.33500 0.14190 1.00000 0.01013
O310 0.30690 0.33520 0.49890 1.00000 0.01013
O311 0.43110 0.04440 0.13700 1.00000 0.01140
O312 0.42580 0.04050 0.50610 1.00000 0.01140
Wat1 0.42520 0.25160 0.37380 1.00000 0.02533
Wat2 0.07250 0.26350 0.26830 1.00000 0.03546
OCC 0.25500 0.75300 -0.19500 0.11000 0.02001