#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004669.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_9004669
loop_
_publ_author_name
'Sokolova, E. V.'
'Huminicki, D. M. C.'
'Hawthorne, F. C.'
'Agakhanov, A. A.'
'Pautov, L. A.'
'Grew, E. S.'
_publ_section_title
;
 The crystal chemistry of telyushenkoite and leifite, A Na6[Be2Al3Si15O39F2],
 A = Cs, Na
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.2113/gscanmin.40.1.183
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum
'Al1.98 Be2 Cs0.05 F2 H2 K0.1 Na6.57 O39.63 Rb0.11 Si15.84 Zn0.18'
_chemical_name_mineral           Leifite
_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                   14.3608
_cell_length_b                   14.3608
_cell_length_c                   4.8570
_cell_volume                     867.473
_exptl_crystal_density_diffrn    2.629
_cod_original_formula_sum
'Si15.84 Al1.98 Zn.18 Be2 Na6.57 Cs.05 Rb.11 K.1 O39.63 F2 H2'
_cod_database_code               9004669
loop_
_symmetry_equiv_pos_as_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
SiT1 0.01410 0.01450 0.01230 0.00700 -0.00200 -0.00100
AlT1 0.01410 0.01450 0.01230 0.00700 -0.00200 -0.00100
ZnT1 0.01410 0.01450 0.01230 0.00700 -0.00200 -0.00100
SiT2 0.01200 0.01130 0.01080 0.00600 -0.00030 -0.00020
SiT3 0.00930 0.00930 0.00620 0.00620 -0.00010 0.00010
BeT4 0.00910 0.00910 0.00920 0.00450 0.00000 0.00000
Na 0.02120 0.02120 0.01650 0.00660 0.00300 -0.00310
CsA 0.04950 0.04950 0.03430 0.02470 0.00000 0.00000
RbA 0.04950 0.04950 0.03430 0.02470 0.00000 0.00000
KA 0.04950 0.04950 0.03430 0.02470 0.00000 0.00000
NaA 0.04950 0.04950 0.03430 0.02470 0.00000 0.00000
WatB 0.01190 0.01190 0.06530 0.00600 0.00000 0.00000
O1 0.03280 0.03280 0.01900 0.00670 -0.00630 0.00630
O2 0.02010 0.01560 0.01810 0.00940 0.00800 0.00680
O3 0.01380 0.01110 0.01320 0.00690 -0.00420 -0.00330
O4 0.01650 0.00920 0.01160 0.00460 -0.00170 -0.00340
O5 0.01370 0.01370 0.00840 0.00990 0.00060 -0.00050
F 0.01670 0.01670 0.00730 0.00840 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
SiT1 0.00000 0.21681 0.50000 0.64000 0.01370
AlT1 0.00000 0.21681 0.50000 0.33000 0.01370
ZnT1 0.00000 0.21681 0.50000 0.03000 0.01370
SiT2 0.00000 0.34443 0.00000 1.00000 0.01130
SiT3 0.44762 -0.44762 0.30590 1.00000 0.00750
BeT4 0.33333 0.66667 0.36600 1.00000 0.00910
Na 0.75042 -0.75042 0.20330 1.00000 0.02140
CsA 0.00000 0.00000 0.00000 0.05000 0.04440
RbA 0.00000 0.00000 0.00000 0.11000 0.04440
KA 0.00000 0.00000 0.00000 0.10000 0.04440
NaA 0.00000 0.00000 0.00000 0.57000 0.04440
WatB 0.00000 0.00000 0.50000 0.63000 0.02970
O1 0.10080 -0.10080 0.39460 1.00000 0.03250
O2 0.30780 0.26140 0.24860 1.00000 0.01780
O3 0.35950 0.45850 0.10350 1.00000 0.01240
O4 0.50000 0.00000 0.50000 1.00000 0.01330
O5 0.39431 -0.39431 0.48210 1.00000 0.01050
F 0.33333 0.66667 0.04210 1.00000 0.01360