#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013996.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_9013996
loop_
_publ_author_name
'Rastsvetaeva, R. K.'
'Ivanova, A. G.'
'Chukanov, N. V.'
'Verin, I. A.'
_publ_section_title
;
 Crystal structure of alloriite
 Locality: Sabatino volcanic complex, Latium, Italy
;
_journal_name_full               'Doklady Earth Sciences'
_journal_page_first              815
_journal_page_last               819
_journal_volume                  415
_journal_year                    2007
_chemical_formula_sum
'C0.31 H18 Al12 Ca2.23 Cl0.17 K2.16 Na11.61 O61.79 S2.7 Si12'
_chemical_name_mineral           Alloriite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.892
_cell_length_b                   12.892
_cell_length_c                   21.340
_cell_volume                     3071.607
_exptl_crystal_density_diffrn    2.384
_[local]_cod_chemical_formula_sum_orig
'Si12 Al12 O61.79 Ca2.23 K2.16 Na11.61 S2.7 C.31 Cl.17 H18'
_cod_database_code               9013996
_amcsd_database_code             AMCSD#0013825
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,-y,1/2+z
-y,x-y,z
y,x,1/2+z
-x+y,-x,z
-x,-x+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
Si1 0.25060 -0.00020 0.49500 1.00000 0.02140
Si2 0.91980 0.58320 0.36930 1.00000 0.02052
Si3 0.00260 0.25390 0.24610 1.00000 0.02216
Si4 0.92000 0.58350 0.12220 1.00000 0.02064
Al1 0.74510 0.99980 0.99510 1.00000 0.02229
Al2 0.08320 0.40670 0.86930 1.00000 0.02254
Al3 0.00380 0.74640 0.74610 1.00000 0.02039
Al4 0.08320 0.40670 0.62220 1.00000 0.02318
O1 0.65870 0.00280 0.18460 1.00000 0.03673
O2 0.00120 0.32950 0.18580 1.00000 0.04053
O3 0.99720 0.65760 0.31060 1.00000 0.03926
O4 0.00120 0.32660 0.30910 1.00000 0.04306
O5 0.22470 0.10590 0.24680 1.00000 0.03546
O6 0.66900 0.01620 0.43130 1.00000 0.04179
O7 0.33440 0.01270 0.43640 1.00000 0.04306
O8 0.66730 0.01780 0.05710 1.00000 0.03673
O9 0.33840 0.01450 0.05250 1.00000 0.03926
O10 0.11470 0.23540 0.00760 1.00000 0.04813
O11 0.11460 0.23710 0.48730 1.00000 0.05953
O12 0.12270 0.24820 0.24760 1.00000 0.05066
O13 0.54260 0.46140 0.12270 1.00000 0.05319
O14 0.45930 0.54220 0.87170 1.00000 0.04686
O15 0.45020 0.23180 0.12930 1.00000 0.03420
O16 0.44700 0.23100 0.36520 1.00000 0.04306
Ca1a 0.66670 0.33340 0.14000 0.80000 0.04192
Ca1b 0.66670 0.33340 0.10480 0.20000 0.02786
Ca2a 0.66670 0.33340 0.35810 0.75000 0.05332
Ca2b 0.66670 0.33340 0.32760 0.25000 0.05066
Ca3 0.00000 0.00000 0.20590 0.23000 0.05940
K 0.21740 0.43410 0.37320 0.72000 0.03660
Na1 0.22340 0.44520 0.35500 0.28000 0.01267
Na2 0.21900 0.43760 0.12460 1.00000 0.03166
Na3a 0.49580 0.51320 0.24630 0.81000 0.02799
Na3b 0.47800 0.52900 0.25740 0.19000 0.03546
Na4a -0.00080 0.49660 0.49620 0.80000 0.03090
Na4b 0.55000 0.48700 -0.00800 0.20000 0.08486
Na5 0.00000 0.00000 0.25300 0.77000 0.05953
Na6a 0.00000 0.00000 0.49930 0.75000 0.05573
Na6b 0.00000 0.00000 0.44300 0.25000 0.05319
S1a 0.33340 0.66670 0.46750 0.80000 0.04813
S1b 0.33340 0.66670 0.48470 0.20000 0.02026
O1a.1 0.21400 0.60900 0.44280 0.68000 0.04686
O1b.1 0.20700 0.60300 0.47400 0.32000 0.04686
O1.2 0.66670 0.33340 0.04600 0.80000 0.04939
S2 0.33340 0.66670 0.24730 0.70000 0.03736
O2 0.21320 0.60000 0.22340 0.70000 0.04433
S3a 0.33340 0.66670 0.02070 0.75000 0.03762
O3a.1 0.20700 0.60320 0.04050 1.00000 0.06016
O3a.2 0.66670 0.33340 0.44930 0.61000 0.06459
S3b 0.33340 0.66670 0.06600 0.25000 0.03166
O3b 0.33340 0.66670 0.13600 0.25000 0.05319
C 0.33340 0.66670 0.30400 0.31000 0.04939
Oc 0.23600 0.61600 0.29700 0.30000 0.06713
Wat1a 0.00000 0.00000 0.36100 0.75000 0.04433
Wat1b 0.00000 0.00000 0.40100 0.25000 0.05446
Wat2a 0.00000 0.00000 0.12170 0.78000 0.05826
Wat2b 0.06700 0.04600 0.11400 0.22000 0.04559
Wat3 0.61100 0.20900 0.24000 0.23000 0.04433
Cl 0.66670 0.33340 0.24000 0.17000 0.06282