#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010641.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_9010641
loop_
_publ_author_name
'Uvarova Yu, A.'
'Sokolova, E.'
'Hawthorne, F. C.'
'Agakhanov, A. A.'
'Pautov, L. A.'
_publ_section_title
;The crystal chemistry of faizievite, K2Li6Na(Ca6Na)Ti4[Si6O18]2[Si12O30]F2, a
 novel structure based on intercalated blocks of the baratovite and
 berezanskite structures Locality: Dara-i-Poiz glacier, Alai mountain ridge,
 Tien-Shan Mountains, Tajikistan
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              163
_journal_page_last               171
_journal_paper_doi               10.3749/canmin.46.1.163
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source
'Dara-i-Poiz glacier, Alai mountain ridge, Tien-Shan Mountains, Tajikistan'
_chemical_formula_sum
'Ba0.04 Ca6.16 F1.63 K1.93 Li6 Na2.39 O66.37 Rb0.03 Si24 Sr0.17 Ti4'
_chemical_name_mineral           Faizievite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.209
_cell_angle_beta                 94.670
_cell_angle_gamma                119.839
_cell_formula_units_Z            1
_cell_length_a                   9.8156
_cell_length_b                   9.8249
_cell_length_c                   17.3087
_cell_volume                     1403.743
_database_code_amcsd             0006162
_exptl_crystal_density_diffrn    2.839
_cod_original_formula_sum
'Li6 (K1.93 Ba.04 Rb.03) Na2.39 Ca6.16 Sr.17 Ti4 Si24 O66.37 F1.63'
_cod_database_code               9010641
loop_
_space_group_symop_operation_xyz
x,y,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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Li1 0.08060 0.10150 0.21290 1.00000 0.01140 Li 0
Li2 -0.41280 -0.39920 0.21430 1.00000 0.01280 Li 0
Li3 -0.42250 0.09520 0.21190 1.00000 0.01400 Li 0
KA1 0.91460 0.39240 0.77450 0.96500 0.02490 K 0
BaA1 0.91460 0.39240 0.77450 0.02000 0.02490 Ba 0
RbA1 0.91460 0.39240 0.77450 0.01500 0.02490 Rb 0
NaA2 0.33370 0.16760 0.00320 0.86000 0.03500 Na 0
CaM1 0.28840 0.35430 0.49983 1.00000 0.00740 Ca 0
CaM2 0.14890 0.93470 0.51649 0.93500 0.00840 Ca 0
SrM2 0.14890 0.93470 0.51649 0.06500 0.00840 Sr 0
CaM3 0.42590 0.78670 0.50910 0.78000 0.00900 Ca 0
NaM3 0.42590 0.78670 0.50910 0.20000 0.00900 Na 0
SrM3 0.42590 0.78670 0.50910 0.02000 0.00900 Sr 0
CaM4 0.00000 0.50000 0.50000 0.73000 0.01100 Ca 0
NaM4 0.00000 0.50000 0.50000 0.27000 0.01100 Na 0
Ti1 0.41530 0.26950 0.21637 1.00000 0.00240 Ti 0
Ti2 -0.25250 -0.06510 0.21454 1.00000 0.00330 Ti 0
Si1 0.76180 0.41990 0.33830 1.00000 0.00620 Si 0
Si2 0.50770 0.09790 0.66250 1.00000 0.00580 Si 0
Si3 0.39740 0.66390 0.09320 1.00000 0.00660 Si 0
Si4 0.37300 0.53840 0.33920 1.00000 0.00590 Si 0
Si5 0.15520 0.30310 0.09320 1.00000 0.00680 Si 0
Si6 0.25160 0.02910 0.34030 1.00000 0.00610 Si 0
Si7 0.67210 0.42250 0.09240 1.00000 0.00680 Si 0
Si8 -0.11300 -0.21570 0.33920 1.00000 0.00580 Si 0
Si9 0.27570 -0.09530 0.09350 1.00000 0.00730 Si 0
Si10 0.00890 0.29560 0.33780 1.00000 0.00620 Si 0
Si11 -0.20750 0.18110 0.09210 1.00000 0.00660 Si 0
Si12 0.91320 0.78400 0.09250 1.00000 0.00690 Si 0
O1 0.59930 0.28690 0.27510 1.00000 0.00900 O 0
O2 0.45390 0.46860 0.27890 1.00000 0.00910 O 0
O3 -0.23450 -0.19660 0.27950 1.00000 0.00950 O 0
O4 -0.06490 0.12550 0.27440 1.00000 0.00940 O 0
O5 0.27230 0.14500 0.27960 1.00000 0.00860 O 0
O6 0.22310 0.22780 0.14830 1.00000 0.00920 O 0
O7 0.54310 0.40170 0.14630 1.00000 0.01060 O 0
O8 0.39660 0.07830 0.14800 1.00000 0.00860 O 0
O9 -0.38830 -0.02810 0.27610 1.00000 0.00780 O 0
O10 -0.11010 -0.08570 0.14690 1.00000 0.01080 O 0
O11 -0.29320 0.05620 0.14510 1.00000 0.01140 O 0
O12 -0.43350 -0.26760 0.14750 1.00000 0.01010 O 0
O13 0.26090 0.56860 0.57080 1.00000 0.01440 O 0
O14 0.83210 0.59500 0.31500 1.00000 0.01080 O 0
O15 0.89940 0.37580 0.32510 1.00000 0.01470 O 0
O16 0.41940 0.02160 0.57130 1.00000 0.01300 O 0
O17 0.64790 0.05750 0.68200 1.00000 0.00990 O 0
O18 0.59900 0.29410 0.68170 1.00000 0.01240 O 0
O19 0.41040 0.63810 0.00010 1.00000 0.02270 O 0
O20 0.26770 0.49660 0.11220 1.00000 0.01680 O 0
O21 0.32700 0.78100 0.11340 1.00000 0.01640 O 0
O22 0.44010 0.56550 0.43140 1.00000 0.01420 O 0
O23 0.17910 0.41890 0.31570 1.00000 0.00940 O 0
O24 0.13870 0.22790 0.00020 1.00000 0.02160 O 0
O25 -0.01520 0.26970 0.11160 1.00000 0.01760 O 0
O26 0.30220 0.12210 0.43260 1.00000 0.01190 O 0
O27 0.06580 -0.12110 0.31860 1.00000 0.01200 O 0
O28 0.81450 0.60890 0.11180 1.00000 0.01740 O 0
O29 0.75940 0.32590 0.11200 1.00000 0.01800 O 0
O30 0.09620 -0.16850 0.11190 1.00000 0.01820 O 0
O31 0.11250 0.15780 0.56840 1.00000 0.01150 O 0
O32 0.27140 -0.09020 0.00090 1.00000 0.02280 O 0
O33 0.03060 0.28190 0.42800 1.00000 0.01390 O 0
F 0.17390 0.72330 0.45330 0.81500 0.02090 F 0
O 0.17390 0.72330 0.45330 0.18500 0.02090 O 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
;
2023-05-23T09:21:03+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 0006162
