#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010606.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_9010606
loop_
_publ_author_name
'Uvarova, Y. A.'
'Sokolova, E.'
'Hawthorne, F. C.'
'Agakhanov, A. A.'
'Pautov, L. A.'
'Karpenko, V. Y.'
_publ_section_title
;
 The crystal chemistry of senkevichite, CsKNaCa2TiO[Si7O18(OH)], from the
 Dara-I-Pioz alkaline massif, northern Tajikistan
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1341
_journal_page_last               1348
_journal_paper_doi               10.2113/gscanmin.44.6.1341
_journal_volume                  44
_journal_year                    2006
_chemical_compound_source
'Dara-i-Pioz moraine, Alai ridge, Tien-Shan Mountains, Tajikistan'
_chemical_formula_sum
'Ca1.62 Cs0.9 Fe0.06 H K1.08 Mn0.3 Na Nb0.04 O20 Si7 Ti0.93'
_chemical_name_mineral           Senkevichite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.857
_cell_angle_beta                 99.193
_cell_angle_gamma                91.895
_cell_formula_units_Z            2
_cell_length_a                   10.4191
_cell_length_b                   12.2408
_cell_length_c                   7.0569
_cell_volume                     887.791
_database_code_amcsd             0006127
_exptl_crystal_density_diffrn    3.125
_cod_original_formula_sum
'Cs.9 K1.08 Na Ca1.62 Mn.3 Fe.06 Ti.93 Nb.04 Si7 O20 H'
_cod_database_code               9010606
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
CsA1 0.63686 0.89743 0.77051 0.90000 0.01820 Cs 0
KA1 0.63686 0.89743 0.77051 0.08000 0.01820 K 0
KA2 0.55314 0.64832 0.27070 1.00000 0.01850 K 0
Na 0.01950 0.88830 0.38910 1.00000 0.01490 Na 0
CaM2 0.11883 0.59094 0.90950 1.00000 0.00850 Ca 0
CaM3 0.12262 0.57715 0.40821 0.62000 0.00910 Ca 0
MnM3 0.12262 0.57715 0.40821 0.30000 0.00910 Mn 0
FeM3 0.12262 0.57715 0.40821 0.06000 0.00910 Fe 0
TiM1 0.00917 0.89850 0.89618 0.93000 0.00660 Ti 0
NbM1 0.00917 0.89850 0.89618 0.04000 0.00660 Nb 0
Si1 0.13180 0.30739 0.87400 1.00000 0.00620 Si 0
Si2 0.13040 0.30134 0.42660 1.00000 0.00660 Si 0
Si3 0.31497 0.41614 0.19820 1.00000 0.00670 Si 0
Si4 0.68830 0.18824 -0.00150 1.00000 0.00800 Si 0
Si5 0.69520 0.19562 0.57230 1.00000 0.00970 Si 0
Si6 0.60550 0.35742 0.26990 1.00000 0.00740 Si 0
Si7 0.72860 0.01788 0.28340 1.00000 0.00820 Si 0
O1 0.27510 0.34330 0.99910 1.00000 0.01070 O 0
O2 0.08330 0.19240 0.94720 1.00000 0.01290 O 0
O3 0.03460 0.40550 0.87300 1.00000 0.01010 O 0
O4 0.16800 0.28240 0.66010 1.00000 0.01080 O 0
O5 0.08410 0.18440 0.33280 1.00000 0.01230 O 0
O6 0.03120 0.39840 0.38290 1.00000 0.01130 O 0
O7 0.27250 0.34020 0.36980 1.00000 0.01150 O 0
O8 0.25350 0.53260 0.18870 1.00000 0.01110 O 0
O9 0.47380 0.42770 0.24010 1.00000 0.01000 O 0
O10 0.59950 0.28280 0.07410 1.00000 0.01440 O 0
O11 0.64800 0.07320 0.09180 1.00000 0.01150 O 0
O12 0.83950 0.21770 0.05940 1.00000 0.01100 O 0
O13 0.63590 0.17760 0.77020 1.00000 0.01240 O 0
O14 0.83660 0.24550 0.59580 1.00000 0.01470 O 0
O15 0.67930 0.07490 0.46790 1.00000 0.01410 O 0
O16 0.58960 0.27390 0.44480 1.00000 0.01140 O 0
O17 0.73210 0.43460 0.30900 1.00000 0.01190 O 0
O18 0.67370 0.89200 0.27830 1.00000 0.01800 O 0
O19 0.88220 0.03100 0.29090 1.00000 0.01040 O 0
O20 0.90250 0.01440 0.88090 1.00000 0.00870 O 0
H 0.73800 0.84400 0.29800 1.00000 0.02160 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
;
2023-05-23T09:20:56+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 0006127
