#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013808.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_9013808
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        'Seal Lake, Labrador, Canada'
_chemical_formula_sum
'Al0.24 Cs0.04 F0.13 Fe4.6 H4.13 K1.8 Mn1.98 Na Nb1.46 O30.86 Si7.76 Ti0.54'
_chemical_name_mineral           Niobophyllite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.990
_cell_angle_beta                 94.588
_cell_angle_gamma                103.166
_cell_formula_units_Z            1
_cell_length_a                   5.4022
_cell_length_b                   11.8844
_cell_length_c                   11.6717
_cell_volume                     659.655
_database_code_amcsd             0006309
_exptl_crystal_density_diffrn    3.400
_cod_original_formula_sum
'K1.8 Cs.04 Na Mn1.98 Fe4.6 (Nb1.46 Ti.54) (Si7.76 Al.24) O30.86 F.13 H4.13'
_cod_database_code               9013808
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
KA 0.13820 0.27620 0.99610 0.90000 0.05620 K 0
CsA 0.13820 0.27620 0.99610 0.02000 0.05620 Cs 0
NaB 0.50000 0.00000 0.00000 1.00000 0.02340 Na 0
MnM1 0.85126 0.20540 0.47941 0.50000 0.00950 Mn 0
FeM1 0.85126 0.20540 0.47941 0.37000 0.00950 Fe 0
MnM2 0.27875 0.06798 0.48781 0.25000 0.00990 Mn 0
FeM2 0.27875 0.06798 0.48781 0.73000 0.00990 Fe 0
Fe2+M3 0.42066 0.35128 0.48479 0.67000 0.01040 Fe 0
MnM3 0.42066 0.35128 0.48479 0.14000 0.01040 Mn 0
Fe3+M3 0.42066 0.35128 0.48479 0.13000 0.01040 Fe 0
Fe2+M4 0.00000 0.50000 0.50000 0.50000 0.00920 Fe 0
Fe3+M4 0.00000 0.50000 0.50000 0.30000 0.00920 Fe 0
MnM4 0.00000 0.50000 0.50000 0.20000 0.00920 Mn 0
NbD 0.07425 0.08160 0.18633 0.73000 0.00805 Nb 0
TiD 0.07425 0.08160 0.18633 0.27000 0.00805 Ti 0
SiT1 0.67860 0.27391 0.23318 0.97000 0.00870 Si 0
AlT1 0.67860 0.27391 0.23318 0.03000 0.00870 Al 0
SiT2 0.81480 0.54744 0.25427 0.97000 0.01240 Si 0
AlT2 0.81480 0.54744 0.25427 0.03000 0.01240 Al 0
SiT3 0.37960 0.67519 0.25707 0.97000 0.01170 Si 0
AlT3 0.37960 0.67519 0.25707 0.03000 0.01170 Al 0
SiT4 0.50660 0.93104 0.23737 0.97000 0.00820 Si 0
AlT4 0.50660 0.93104 0.23737 0.03000 0.00820 Al 0
O1 0.72540 0.31940 0.38530 1.00000 0.00970 O 0
O2 0.14620 0.15970 0.36870 1.00000 0.01300 O 0
O3 0.12750 0.39120 0.59350 1.00000 0.01150 O 0
O-h4 0.29950 0.46390 0.40270 1.00000 0.01360 O 0
O-h5 0.99120 0.11690 0.59160 1.00000 0.01350 O 0
O6 0.55810 0.25690 0.58930 1.00000 0.01280 O 0
O7 0.57190 0.01410 0.38990 1.00000 0.01070 O 0
O8 0.07390 0.59050 0.20120 1.00000 0.02730 O 0
O9 0.24750 0.04230 0.82490 1.00000 0.05000 O 0
O10 0.42750 0.41370 0.79990 1.00000 0.02720 O 0
O11 0.12760 0.80530 0.82890 1.00000 0.04800 O 0
O12 0.26610 0.95700 0.17310 1.00000 0.04900 O 0
O13 0.26750 0.60630 0.80620 1.00000 0.02690 O 0
O14 0.57420 0.22190 0.80230 1.00000 0.02870 O 0
O15 0.38480 0.19390 0.17000 1.00000 0.04680 O 0
OX 0.00000 0.00000 0.00000 0.73000 0.01120 O 0
O-HX 0.00000 0.00000 0.00000 0.13000 0.01120 O 1
FX 0.00000 0.00000 0.00000 0.13000 0.01120 F 0
H1 0.26900 0.42200 0.30980 1.00000 0.01627 H 0
H2 1.02100 0.15500 0.68440 1.00000 0.01620 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
;
2023-05-18T11:42:31+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 0006309
