#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010668.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_9010668
loop_
_publ_author_name
'Uvarova, Y. A.'
'Sokolova, E.'
'Hawthorne, F. C.'
'Agakhanov, A. A.'
'Pautov, L. A.'
_publ_section_title
;The crystal structure of nalivkinite, a new lithium member of the
 astrophyllite group Locality: Tien-Shan Mountains, northern Tajikistan
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              651
_journal_page_last               659
_journal_paper_doi               10.3749/canmin.46.3.651
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Tien-Shan Mountains, northern Tajikistan'
_chemical_formula_sum
;Al0.152 Ca0.29 Cs0.09 F Fe5.64 H4 K0.75 Li1.14 Mg0.04 Mn0.9 Na0.8 Nb0.24 O30
 Pb0.02 Si7.848 Sn0.09 Ta0.04 Ti1.56 Zn0.04 Zr0.16
;
_chemical_name_mineral           Nalivkinite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.325
_cell_angle_beta                 94.524
_cell_angle_gamma                103.080
_cell_formula_units_Z            1
_cell_length_a                   5.3745
_cell_length_b                   11.9299
_cell_length_c                   11.6509
_cell_volume                     656.214
_database_code_amcsd             0006189
_exptl_crystal_density_diffrn    3.311
_cod_original_formula_sum
;Fe5.64 Ca.29 Pb.02 Mn.9 Sn.09 Mg.04 Zn.04 (Ti1.56 Nb.24 Zr.16 Ta.04) (Si7.848
 Al.152) K.75 Li1.14 Cs.09 Na.8 O30 F H4
;
_cod_database_code               9010668
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
FeM1 0.84900 0.20530 0.47960 0.85500 0.00810 Fe 0
CaM1 0.84900 0.20530 0.47960 0.03500 0.00810 Ca 0
PbM1 0.84900 0.20530 0.47960 0.01000 0.00810 Pb 0
FeM2 0.28040 0.06734 0.48950 1.00000 0.00750 Fe 0
FeM3 0.42250 0.35177 0.48480 0.55000 0.00760 Fe 0
MnM3 0.42250 0.35177 0.48480 0.45000 0.00760 Mn 0
FeM4 0.00000 0.50000 0.50000 0.83000 0.00730 Fe 0
SnM4 0.00000 0.50000 0.50000 0.09000 0.00730 Sn 0
MgM4 0.00000 0.50000 0.50000 0.04000 0.00730 Mg 0
ZnM4 0.00000 0.50000 0.50000 0.04000 0.00730 Zn 0
TiD 0.07810 0.08560 0.19760 0.78000 0.01050 Ti 0
NbD 0.07810 0.08560 0.19760 0.12000 0.01050 Nb 0
ZrD 0.07810 0.08560 0.19760 0.08000 0.01050 Zr 0
TaD 0.07810 0.08560 0.19760 0.02000 0.01050 Ta 0
SiT1 0.67670 0.27030 0.23080 0.98100 0.00770 Si 0
AlT1 0.67670 0.27030 0.23080 0.01900 0.00770 Al 0
SiT2 0.81440 0.54670 0.25640 0.98100 0.00810 Si 0
AlT2 0.81440 0.54670 0.25640 0.01900 0.00810 Al 0
SiT3 0.38020 0.67670 0.25840 0.98100 0.00590 Si 0
AlT3 0.38020 0.67670 0.25840 0.01900 0.00590 Al 0
SiT4 0.50490 0.93090 0.23470 0.98100 0.00740 Si 0
AlT4 0.50490 0.93090 0.23470 0.01900 0.00740 Al 0
KA1a 0.14640 0.28600 0.99770 0.37500 0.02900 K 0
LiA1a 0.14640 0.28600 0.99770 0.07000 0.02900 Li 0
CsA1a 0.14640 0.28600 0.99770 0.04500 0.02900 Cs 0
NaA1a 0.14640 0.28600 0.99770 0.01000 0.02900 Na 0
LiA1b 0.08700 0.17700 0.00000 0.50000 0.02900 Li 0
NaB 0.50000 0.00000 0.00000 0.78000 0.00740 Na 0
CaB 0.50000 0.00000 0.00000 0.22000 0.00740 Ca 0
O1 0.72520 0.31580 0.38400 1.00000 0.00740 O 0
O2 0.14620 0.16000 0.37230 1.00000 0.00760 O 0
O3 0.12610 0.38950 0.59020 1.00000 0.00730 O 0
O4 0.29980 0.46260 0.40030 1.00000 0.00930 O 0
O5 0.99130 0.11710 0.59170 1.00000 0.00930 O 0
O6 0.55710 0.25540 0.58720 1.00000 0.00700 O 0
O7 0.57300 0.01620 0.38850 1.00000 0.00800 O 0
O8 0.07490 0.58980 0.20250 1.00000 0.01590 O 0
O9 0.24910 0.04210 0.83030 1.00000 0.02260 O 0
O10 0.42730 0.41310 0.79720 1.00000 0.01470 O 0
O11 0.12660 0.80750 0.83170 1.00000 0.02300 O 0
O12 0.26100 0.95570 0.16960 1.00000 0.02210 O 0
O13 0.27060 0.60620 0.80330 1.00000 0.01800 O 0
O14 0.57420 0.22110 0.80020 1.00000 0.01880 O 0
O15 0.38200 0.18890 0.16640 1.00000 0.02060 O 0
F 0.00000 0.00000 0.00000 1.00000 0.01740 F 0
H1 0.21000 0.41600 0.30900 1.00000 0.01120 H 0
H2 0.05000 0.16700 0.68600 1.00000 0.01120 H 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
;
2023-05-23T09:20:59+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 0006189
