#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$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_formula_units_Z            1
_cell_length_a                   14.3608
_cell_length_b                   14.3608
_cell_length_c                   4.8570
_cell_volume                     867.473
_database_code_amcsd             0005762
_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_
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
SiT1 0.00000 0.21681 0.50000 0.64000 0.01370 Si 0
AlT1 0.00000 0.21681 0.50000 0.33000 0.01370 Al 0
ZnT1 0.00000 0.21681 0.50000 0.03000 0.01370 Zn 0
SiT2 0.00000 0.34443 0.00000 1.00000 0.01130 Si 0
SiT3 0.44762 -0.44762 0.30590 1.00000 0.00750 Si 0
BeT4 0.33333 0.66667 0.36600 1.00000 0.00910 Be 0
Na 0.75042 -0.75042 0.20330 1.00000 0.02140 Na 0
CsA 0.00000 0.00000 0.00000 0.05000 0.04440 Cs 0
RbA 0.00000 0.00000 0.00000 0.11000 0.04440 Rb 0
KA 0.00000 0.00000 0.00000 0.10000 0.04440 K 0
NaA 0.00000 0.00000 0.00000 0.57000 0.04440 Na 0
WatB 0.00000 0.00000 0.50000 0.63000 0.02970 O 2
O1 0.10080 -0.10080 0.39460 1.00000 0.03250 O 0
O2 0.30780 0.26140 0.24860 1.00000 0.01780 O 0
O3 0.35950 0.45850 0.10350 1.00000 0.01240 O 0
O4 0.50000 0.00000 0.50000 1.00000 0.01330 O 0
O5 0.39431 -0.39431 0.48210 1.00000 0.01050 O 0
F 0.33333 0.66667 0.04210 1.00000 0.01360 F 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:18:55+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005762
