#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004727.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_9004727
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:
 MSH38a Locality: altered 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_compound_source
'altered nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum
'Ca0.114 F0.5 H4 K1.82 Mn6.243 Na0.772 Nb0.426 O30 Si8 Ti1.574'
_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                113.036
_cell_angle_beta                 94.671
_cell_angle_gamma                103.163
_cell_formula_units_Z            1
_cell_length_a                   5.4028
_cell_length_b                   11.9178
_cell_length_c                   11.7000
_cell_volume                     662.729
_database_code_amcsd             0005820
_exptl_crystal_density_diffrn    3.181
_cod_original_formula_sum
'Mn6.243 Na.772 (Ti1.574 Nb.426) Si8 K1.82 Ca.114 O30 F.5 H4'
_cod_database_code               9004727
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) 0.85031 0.20574 0.47956 0.89700 0.01190
Na(1) 0.85031 0.20574 0.47956 0.10300 0.01190
Mn(2) 0.27958 0.06735 0.48803 0.99500 0.01310
Mn(3) 0.42231 0.35200 0.48492 0.98500 0.01320
Mn(4) 0.00000 0.50000 0.50000 0.48900 0.01150
Ti 0.07825 0.08504 0.19447 0.78700 0.01250
Nb 0.07825 0.08504 0.19447 0.21300 0.01250
Si(1) 0.67850 0.27211 0.23113 1.00000 0.01190
Si(2) 0.81320 0.54620 0.25257 1.00000 0.01400
Si(3) 0.37830 0.67446 0.25518 1.00000 0.01410
Si(4) 0.50580 0.93099 0.23521 1.00000 0.01180
K 0.13650 0.26790 0.99580 0.91000 0.05270
Na1 0.13650 0.26790 0.99580 0.09000 0.05270
Na2 0.50000 0.00000 0.00000 0.38600 0.02560
Ca 0.50000 0.00000 0.00000 0.11400 0.02560
O(1) 0.72650 0.31820 0.38350 1.00000 0.01440
O(2) 0.14750 0.16030 0.36990 1.00000 0.01540
O(3) 0.12950 0.39240 0.59480 1.00000 0.01380
O-H(4) 0.29700 0.46240 0.39980 1.00000 0.01770
O-H(5) 0.99240 0.11780 0.59380 1.00000 0.01770
O(6) 0.55920 0.25790 0.59150 1.00000 0.01460
O(7) 0.57280 0.01420 0.38830 1.00000 0.01400
O(8) 0.07340 0.59090 0.19990 1.00000 0.02860
O(9) 0.24940 0.04080 0.82810 1.00000 0.03540
O(10) 0.42970 0.41460 0.80050 1.00000 0.02860
O(11) 0.12590 0.80680 0.83150 1.00000 0.03640
O(12) 0.26420 0.95670 0.17110 1.00000 0.03640
O(13) 0.26810 0.60700 0.80710 1.00000 0.02660
O(14) 0.57200 0.22170 0.80320 1.00000 0.02770
O(15) 0.38430 0.19100 0.16740 1.00000 0.03640
F(16) 0.00000 0.00000 0.00000 0.50000 0.02170
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
;
2024-08-02T12:20:47+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
;
2024-08-07T19:39:14+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Na'  converted to 'Na1'
duplicated label 'Na' at index 13 converted to 'Na2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005820
