#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013810.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_9013810
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
'Zomba-Malosa pegmatite, Monte Malosa, Zomba, Malawi'
_chemical_formula_sum
;Al0.16 Ca0.16 Cs0.02 F0.65 Fe6.46 H0.35 K1.7 Mg0.02 Mn0.44 Na0.96 Nb0.44
 O30.35 Pb0.02 Si7.84 Sn0.62 Ta0.02 Ti0.74 Zn0.02 Zr0.16
;
_chemical_name_mineral           'Sn-Rich Astrophyllite'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.019
_cell_angle_beta                 94.578
_cell_angle_gamma                103.120
_cell_formula_units_Z            1
_cell_length_a                   5.3866
_cell_length_b                   11.8821
_cell_length_c                   11.6794
_cell_volume                     658.092
_database_code_amcsd             0006311
_exptl_crystal_density_diffrn    3.481
_cod_original_formula_sum
;K1.7 Ca.16 Pb.02 Cs.02 Na.96 Fe6.46 Mn.44 Zn.02 (Ti.74 Sn.62 Nb.44 Zr.16
 Ta.02 Mg.02) (Si7.84 Al.16) O30.35 (F.65 H.35)
;
_cod_database_code               9013810
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
KA1 0.13420 0.26893 0.99484 0.78000 0.05150 K 0
KA2 0.11300 0.22040 0.99590 0.03000 0.05150 K 0
CaA2 0.11300 0.22040 0.99590 0.02000 0.05150 Ca 0
PbA2 0.11300 0.22040 0.99590 0.01000 0.05150 Pb 0
KA3 0.15400 0.30740 -0.00100 0.04000 0.05150 K 0
CsA3 0.15400 0.30740 -0.00100 0.01000 0.05150 Cs 0
NaB 0.50000 0.00000 0.00000 0.96000 0.01830 Na 0
CaB 0.50000 0.00000 0.00000 0.04000 0.01830 Ca 0
FeM1 0.85153 0.20561 0.48017 0.89000 0.01028 Fe 0
MnM1 0.85153 0.20561 0.48017 0.08000 0.01028 Mn 0
CaM1 0.85153 0.20561 0.48017 0.03000 0.01028 Ca 0
FeM2 0.27930 0.06826 0.48837 0.89000 0.01055 Fe 0
MnM2 0.27930 0.06826 0.48837 0.10000 0.01055 Mn 0
CaM2 0.27930 0.06826 0.48837 0.01000 0.01055 Ca 0
Fe2+M3 0.42088 0.35112 0.48492 0.88000 0.01056 Fe 0
Fe3+M3 0.42088 0.35112 0.48492 0.08000 0.01056 Fe 0
MnM3 0.42088 0.35112 0.48492 0.04000 0.01056 Mn 0
Fe2+M4 0.00000 0.50000 0.50000 0.88000 0.00970 Fe 0
Fe3+M4 0.00000 0.50000 0.50000 0.10000 0.00970 Fe 0
ZnM4 0.00000 0.50000 0.50000 0.02000 0.00970 Zn 0
TiD 0.07685 0.08531 0.19385 0.37000 0.01122 Ti 0
SnD 0.07685 0.08531 0.19385 0.31000 0.01122 Sn 0
NbD 0.07685 0.08531 0.19385 0.22000 0.01122 Nb 0
ZrD 0.07685 0.08531 0.19385 0.08000 0.01122 Zr 0
TaD 0.07685 0.08531 0.19385 0.01000 0.01122 Ta 0
MgD 0.07685 0.08531 0.19385 0.01000 0.01122 Mg 0
SiT1 0.67803 0.27365 0.23323 0.98000 0.01092 Si 0
AlT1 0.67803 0.27365 0.23323 0.02000 0.01092 Al 0
SiT2 0.81369 0.54764 0.25524 0.98000 0.01047 Si 0
AlT2 0.81369 0.54764 0.25524 0.02000 0.01047 Al 0
SiT3 0.37723 0.67597 0.25782 0.98000 0.00990 Si 0
AlT3 0.37723 0.67597 0.25782 0.02000 0.00990 Al 0
SiT4 0.50748 0.93258 0.23834 0.98000 0.01083 Si 0
AlT4 0.50748 0.93258 0.23834 0.02000 0.01083 Al 0
O1 0.72710 0.31820 0.38580 1.00000 0.01120 O 0
O2 0.14680 0.16370 0.37710 1.00000 0.01300 O 0
O3 0.12590 0.39060 0.59210 1.00000 0.01100 O 0
O-h4 0.30150 0.46350 0.40200 1.00000 0.01320 O 0
O-h5 0.98860 0.11570 0.59120 1.00000 0.01380 O 0
O6 0.56280 0.25640 0.58810 1.00000 0.01120 O 0
O7 0.57500 0.01630 0.39090 1.00000 0.01100 O 0
O8 0.07360 0.59110 0.20180 1.00000 0.02190 O 0
O9 0.24830 0.04230 0.82560 1.00000 0.05830 O 0
O10 0.42700 0.41180 0.79690 1.00000 0.02230 O 0
O11 0.12860 0.80490 0.83060 1.00000 0.05700 O 0
O12 0.26700 0.95730 0.17370 1.00000 0.05710 O 0
O13 0.26970 0.60560 0.80410 1.00000 0.03110 O 0
O14 0.57450 0.21950 0.79980 1.00000 0.03270 O 0
O15 0.38570 0.19410 0.16920 1.00000 0.05640 O 0
O-HX 0.00000 0.00000 0.00000 0.35000 0.01950 O 0
FX 0.00000 0.00000 0.00000 0.65000 0.01950 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
;
2023-05-21T08:54:40+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 0006311
