#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013809.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_9013809
loop_
_publ_author_name
'Camara, F.'
'Sokolova, E.'
'Abdu, Y.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structures of niobophyllite, kupletskite-(Cs) and Sn-rich
 astrophyllite: Revisions to the crystal chemistry of the
 astrophyllite-group minerals
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1
_journal_page_last               16
_journal_paper_doi               10.3749/canmin.48.1.1
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Dara-i-Pioz glacier, Tien-Shan mountains, northern Tajikistan'
_chemical_formula_sum
;Al0.08 Ca0.35 Cs1.42 F0.71 Fe1.98 H4.29 K0.36 Li0.67 Mg0.11 Mn3.74 Na0.79
 Nb0.46 O30.29 Pb0.06 Si7.92 Sr0.02 Ti1.54 Zn0.5
;
_chemical_name_mineral           Kupletskite-(Cs)
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.117
_cell_angle_beta                 94.614
_cell_angle_gamma                103.075
_cell_formula_units_Z            1
_cell_length_a                   5.3850
_cell_length_b                   11.9350
_cell_length_c                   11.7793
_cell_volume                     666.002
_database_code_amcsd             0006310
_exptl_crystal_density_diffrn    3.612
_cod_original_formula_sum
;Cs1.42 K.36 Ca.35 Pb.06 Na.79 Sr.02 Mn3.74 Li.67 Fe1.98 Zn.5 Mg.11 (Ti1.54
 Nb.46) (Si7.92 Al.08) O30.29 F.71 H4.29
;
_cod_database_code               9013809
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 0.15101 0.29883 0.99834 0.71000 0.02171 Cs 0
KA1 0.15101 0.29883 0.99834 0.06000 0.02171 K 0
KA2 0.11230 0.21820 0.99760 0.12000 0.02171 K 0
CaA2 0.11230 0.21820 0.99760 0.04000 0.02171 Ca 0
PbA2 0.11230 0.21820 0.99760 0.03000 0.02171 Pb 0
NaA2 0.11230 0.21820 0.99760 0.03000 0.02171 Na 0
SrA2 0.11230 0.21820 0.99760 0.01000 0.02171 Sr 0
NaB 0.50000 0.00000 0.00000 0.73000 0.01370 Na 0
CaB 0.50000 0.00000 0.00000 0.27000 0.01370 Ca 0
MnM1 0.84929 0.20464 0.47646 0.84000 0.01001 Mn 0
LiM1 0.84929 0.20464 0.47646 0.16000 0.01001 Li 0
FeM2 0.27839 0.06637 0.48642 0.58000 0.01114 Fe 0
MnM2 0.27839 0.06637 0.48642 0.38000 0.01114 Mn 0
LiM2 0.27839 0.06637 0.48642 0.04000 0.01114 Li 0
MnM3 0.42056 0.35069 0.48188 0.65000 0.01106 Mn 0
Fe2+M3 0.42056 0.35069 0.48188 0.18000 0.01106 Fe 0
Fe3+M3 0.42056 0.35069 0.48188 0.07000 0.01106 Fe 0
LiM3 0.42056 0.35069 0.48188 0.10000 0.01106 Li 0
ZnM4 0.00000 0.50000 0.50000 0.50000 0.01000 Zn 0
FeM4 0.00000 0.50000 0.50000 0.32000 0.01000 Fe 0
MgM4 0.00000 0.50000 0.50000 0.11000 0.01000 Mg 0
LiM4 0.00000 0.50000 0.50000 0.07000 0.01000 Li 0
TiD 0.07679 0.08356 0.19345 0.77000 0.00853 Ti 0
NbD 0.07679 0.08356 0.19345 0.23000 0.00853 Nb 0
SiT1 0.67902 0.27225 0.23299 0.99000 0.00851 Si 0
AlT1 0.67902 0.27225 0.23299 0.01000 0.00851 Al 0
SiT2 0.81517 0.54765 0.25821 0.99000 0.00777 Si 0
AlT2 0.81517 0.54765 0.25821 0.01000 0.00777 Al 0
SiT3 0.38069 0.67665 0.26053 0.99000 0.00738 Si 0
AlT3 0.38069 0.67665 0.26053 0.01000 0.00738 Al 0
SiT4 0.50596 0.93100 0.23615 0.99000 0.00792 Si 0
AlT4 0.50596 0.93100 0.23615 0.01000 0.00792 Al 0
O1 0.72700 0.31830 0.38340 1.00000 0.01190 O 0
O2 0.14440 0.15700 0.36580 1.00000 0.01130 O 0
O3 0.12710 0.39100 0.59100 1.00000 0.01070 O 0
O-h4 0.29680 0.46310 0.39990 1.00000 0.01420 O 0
O-h5 0.99140 0.11870 0.59260 1.00000 0.01340 O 0
O6 0.55640 0.25650 0.58810 1.00000 0.01010 O 0
O7 0.57340 0.01330 0.38730 1.00000 0.01120 O 0
O8 0.07570 0.59098 0.20490 1.00000 0.01270 O 0
O9 0.25030 0.04240 0.82920 1.00000 0.01830 O 0
O10 0.42650 0.41291 0.79553 1.00000 0.01240 O 0
O11 0.12690 0.80710 0.83090 1.00000 0.01800 O 0
O12 0.26280 0.95490 0.17110 1.00000 0.01830 O 0
O13 0.26760 0.60582 0.80379 1.00000 0.01450 O 0
O14 0.57270 0.22182 0.80030 1.00000 0.01490 O 0
O15 0.38540 0.18970 0.16800 1.00000 0.01760 O 0
O-HX 0.00000 0.00000 0.00000 0.29000 0.01920 O 0
FX 0.00000 0.00000 0.00000 0.71000 0.01920 F 0
H1 0.25100 0.41600 0.30820 1.00000 0.01707 H 0
H2 1.02600 0.15900 0.68520 1.00000 0.01613 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
;
2023-05-21T08:54:40+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:52+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh4' -> 'O-h4'
'Oh5' -> 'O-h5'
'OHX' -> 'O-HX'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006310
