#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004722.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_9004722
loop_
_publ_author_name
'Piilonen, P. C.'
'McDonald, A. M.'
'Lalonde, A. E.'
_publ_section_title
;
 Insights into astrophyllite-group minerals II: Crystal chemistry
 Sample: MSH15a
;
_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_compound_source
'nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum
'F0.5 H4 K1.952 Mg0.066 Mn6.078 Na0.781 Nb0.812 O30 Si8 Ti1.188'
_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                112.942
_cell_angle_beta                 94.732
_cell_angle_gamma                103.135
_cell_formula_units_Z            1
_cell_length_a                   5.4039
_cell_length_b                   11.9243
_cell_length_c                   11.7394
_cell_volume                     665.941
_database_code_amcsd             0005815
_exptl_crystal_density_diffrn    3.192
_cod_original_formula_sum
'Mn6.078 Na.781 Mg.066 (Ti1.188 Nb.812) Si8 K1.952 O30 F.5 H4'
_cod_database_code               9004722
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
Mn(1) 0.85042 0.20571 0.47890 0.85600 0.01070
Na(1) 0.85042 0.20571 0.47890 0.14400 0.01070
Mn(2) 0.27929 0.06722 0.48745 0.99600 0.01150
Mn(3) 0.42199 0.35176 0.48450 0.97000 0.01150
Mn(4) 0.00000 0.50000 0.50000 0.43400 0.01000
Mg(4) 0.00000 0.50000 0.50000 0.06600 0.01000
Ti 0.07738 0.08381 0.19158 0.59400 0.01090
Nb 0.07738 0.08381 0.19158 0.40600 0.01090
Si(1) 0.67920 0.27308 0.23175 1.00000 0.01000
Si(2) 0.81370 0.54643 0.25341 1.00000 0.01100
Si(3) 0.37920 0.67483 0.25600 1.00000 0.01100
Si(4) 0.50710 0.93097 0.23585 1.00000 0.00950
K 0.13500 0.26790 0.99580 0.97600 0.05620
Na 0.50000 0.00000 0.00000 0.49300 0.02240
O(1) 0.72870 0.31980 0.38330 1.00000 0.01170
O(2) 0.14770 0.16000 0.36830 1.00000 0.01280
O(3) 0.12900 0.39320 0.59440 1.00000 0.01170
O-H(4) 0.29570 0.46280 0.39960 1.00000 0.01470
O-H(5) 0.99270 0.11820 0.59420 1.00000 0.01510
O(6) 0.55740 0.25780 0.59160 1.00000 0.01170
O(7) 0.57390 0.01330 0.38780 1.00000 0.01220
O(8) 0.07430 0.59160 0.20120 1.00000 0.02020
O(9) 0.24600 0.04150 0.82680 1.00000 0.03610
O(10) 0.42780 0.41430 0.79930 1.00000 0.02110
O(11) 0.12580 0.80600 0.83010 1.00000 0.03700
O(12) 0.26480 0.95710 0.17230 1.00000 0.03650
O(13) 0.26650 0.60680 0.80690 1.00000 0.02370
O(14) 0.57150 0.22160 0.80290 1.00000 0.02500
O(15) 0.38390 0.19260 0.16920 1.00000 0.03640
F(16) 0.00000 0.00000 0.00000 0.50000 0.01850
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
;
2024-08-02T12:20:46+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH(4)' -> 'O-H(4)'
'OH(5)' -> 'O-H(5)'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005815
