#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004717.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_9004717
loop_
_publ_author_name
'Piilonen, P. C.'
'McDonald, A. M.'
'Lalonde, A. E.'
_publ_section_title
;
 Insights into astrophyllite-group minerals II: Crystal chemistry
 Note: sample MSH2
 Locality: nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              27
_journal_page_last               54
_journal_paper_doi               10.2113/gscanmin.41.1.27
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum
'Ca0.191 F0.5 H4 K1.68 Mg0.023 Mn6.217 Na0.847 Nb0.18 O30 Si8 Ti1.82'
_chemical_name_mineral           Kupletskite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.9903
_cell_angle_beta                 94.8413
_cell_angle_gamma                103.0664
_cell_formula_units_Z            1
_cell_length_a                   5.3982
_cell_length_b                   11.9534
_cell_length_c                   11.7433
_cell_volume                     666.789
_exptl_crystal_density_diffrn    3.130
_cod_original_formula_sum
'Mn6.217 Na.847 Mg.023 (Ti1.82 Nb.18) Si8 K1.68 Ca.191 O30 F.5 H4'
_cod_database_code               9004717
loop_
_symmetry_equiv_pos_as_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
Mn(1) 0.84974 0.20565 0.47864 0.89100 0.01050
Na(1) 0.84974 0.20565 0.47864 0.10900 0.01050
Mn(2) 0.27981 0.06664 0.48689 0.99400 0.01170
Mn(3) 0.42217 0.35146 0.48358 0.98500 0.01180
Mn(4) 0.00000 0.50000 0.50000 0.47700 0.01070
Mg(4) 0.00000 0.50000 0.50000 0.02300 0.01070
Ti 0.07888 0.08599 0.19615 0.91000 0.00930
Nb 0.07888 0.08599 0.19615 0.09000 0.00930
Si(1) 0.67820 0.27155 0.22990 1.00000 0.00910
Si(2) 0.81190 0.54638 0.25308 1.00000 0.01030
Si(3) 0.37700 0.67531 0.25548 1.00000 0.01030
Si(4) 0.50800 0.93132 0.23431 1.00000 0.00900
K 0.13200 0.26340 0.99500 0.84000 0.04440
Na1 0.13200 0.26340 0.99500 0.16000 0.04440
Na2 0.50000 0.00000 0.00000 0.30900 0.01320
Ca 0.50000 0.00000 0.00000 0.19100 0.01320
O(1) 0.72800 0.31760 0.38180 1.00000 0.01180
O(2) 0.14610 0.15890 0.36660 1.00000 0.01210
O(3) 0.12890 0.39240 0.59470 1.00000 0.01190
O-H(4) 0.29770 0.46290 0.39740 1.00000 0.01420
O-H(5) 0.99240 0.11880 0.59440 1.00000 0.01390
O(6) 0.55860 0.25720 0.59140 1.00000 0.01150
O(7) 0.57570 0.01400 0.38640 1.00000 0.01110
O(8) 0.07090 0.59280 0.20120 1.00000 0.01870
O(9) 0.24720 0.04140 0.82970 1.00000 0.02200
O(10) 0.43300 0.41490 0.79890 1.00000 0.01870
O(11) 0.12880 0.80910 0.83350 1.00000 0.02240
O(12) 0.26420 0.95710 0.17050 1.00000 0.02230
O(13) 0.26580 0.60680 0.80680 1.00000 0.01880
O(14) 0.57210 0.22140 0.80290 1.00000 0.01850
O(15) 0.38110 0.19100 0.16640 1.00000 0.02190
F(16) 0.00000 0.00000 0.00000 0.50000 0.01430
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:45+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH(4)' -> 'O-H(4)'
'OH(5)' -> 'O-H(5)'
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:13+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Na'  converted to 'Na1'
duplicated label 'Na' at index 14 converted to 'Na2'
;
