#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016397.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_9016397
loop_
_publ_author_name
'Larsen, A. O.'
'Kolitsch, U.'
'Gault, R. A.'
'Giester, G.'
_publ_section_title
;
 Eirikite, a new mineral species of the leifite group from the Langesundsfjord district, Norway
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              875
_journal_page_last               880
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        'Langesundsfjord district, Norway'
_chemical_formula_sum            'Al3 Be2 F2 K0.983 Na6.017 O39 Si15'
_chemical_name_mineral           Eirikite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   14.386
_cell_length_b                   14.386
_cell_length_c                   4.873
_cell_volume                     873.388
_database_code_amcsd             0017881
_exptl_crystal_density_diffrn    2.584
_[local]_cod_chemical_formula_sum_orig 'K.983 Na6.017 Be2 (Si15 Al3) O39 F2'
_cod_database_code               9016397
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-y,-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
KA 0.04600 0.04600 0.03940 0.02300 0.00000 0.00000
Na 0.01746 0.01746 0.01640 0.00540 0.00316 -0.00316
BeT4 0.00790 0.00790 0.00800 0.00400 0.00000 0.00000
SiT1 0.00949 0.00935 0.00883 0.00475 -0.00116 -0.00058
AlT1 0.00949 0.00935 0.00883 0.00475 -0.00116 -0.00058
SiT2 0.00752 0.00675 0.00750 0.00376 0.00040 0.00020
AlT2 0.00752 0.00675 0.00750 0.00376 0.00040 0.00020
SiT3 0.00725 0.00725 0.00607 0.00501 0.00005 -0.00005
AlT3 0.00725 0.00725 0.00607 0.00501 0.00005 -0.00005
O1 0.01640 0.01640 0.01540 0.00470 -0.00408 0.00408
O2 0.01570 0.01310 0.01520 0.00770 0.00540 0.00539
O3 0.01320 0.00940 0.01470 0.00642 -0.00411 -0.00318
O4 0.01750 0.00780 0.01340 0.00390 -0.00247 -0.00490
O5 0.01430 0.01430 0.00870 0.01130 0.00051 -0.00051
F 0.01680 0.01680 0.00730 0.00839 0.00000 0.00000
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
KA 0.00000 0.00000 0.00000 0.98300 0.04380
Na 0.75075 -0.75075 0.20243 1.00000 0.01861
NaB 0.00000 0.00000 0.50000 0.01700 0.04000
BeT4 0.33333 0.66667 0.36850 1.00000 0.00800
SiT1 0.00000 0.21580 0.50000 0.83333 0.00921
AlT1 0.00000 0.21580 0.50000 0.16667 0.00921
SiT2 0.00000 0.34389 0.00000 0.83333 0.00717
AlT2 0.00000 0.34389 0.00000 0.16667 0.00717
SiT3 0.44740 -0.44740 0.30818 0.83333 0.00624
AlT3 0.44740 -0.44740 0.30818 0.16667 0.00624
O1 0.09980 -0.09980 0.38138 1.00000 0.01764
O2 0.30843 0.25990 0.24793 1.00000 0.01445
O3 0.35937 0.45859 0.10578 1.00000 0.01207
O4 0.50000 0.00000 0.50000 1.00000 0.01390
O5 0.39429 -0.39429 0.48464 1.00000 0.01058
F 0.33333 0.66667 0.04480 1.00000 0.01360