#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004723.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_9004723
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: MSH19a
;
_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
;Ca0.083 F0.5 Fe0.427 H4 K1.958 Mg0.073 Mn5.744 Na0.593 Nb0.708 O30 Si8
 Ti1.292
;
_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                 94.645
_cell_angle_gamma                103.246
_cell_formula_units_Z            1
_cell_length_a                   5.4206
_cell_length_b                   11.9283
_cell_length_c                   11.7294
_cell_volume                     667.454
_database_code_amcsd             0005816
_exptl_crystal_density_diffrn    3.186
_cod_original_formula_sum
'Mn5.744 Na.593 Fe.427 Mg.073 (Ti1.292 Nb.708) Si8 K1.958 Ca.083 O30 F.5 H4'
_cod_database_code               9004723
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) 0.85070 0.20565 0.47928 0.91200 0.01420
Na(1) 0.85070 0.20565 0.47928 0.08800 0.01420
Mn(2) 0.27910 0.06728 0.48772 0.98600 0.01530
Mn(3) 0.42200 0.35164 0.48418 0.97400 0.01500
Fe(4) 0.00000 0.50000 0.50000 0.42700 0.01360
Mg(4) 0.00000 0.50000 0.50000 0.07300 0.01360
Ti 0.07749 0.08461 0.19302 0.64600 0.01640
Nb 0.07749 0.08461 0.19302 0.35400 0.01640
Si(1) 0.67940 0.27273 0.23100 1.00000 0.01430
Si(2) 0.81310 0.54714 0.25320 1.00000 0.01760
Si(3) 0.37760 0.67450 0.25580 1.00000 0.01770
Si(4) 0.50500 0.93074 0.23570 1.00000 0.01450
K 0.13890 0.26950 0.99570 0.97900 0.06020
Na 0.50000 0.00000 0.00000 0.41700 0.03310
Ca 0.50000 0.00000 0.00000 0.08300 0.03310
O(1) 0.72750 0.31840 0.38300 1.00000 0.01690
O(2) 0.14830 0.16100 0.37080 1.00000 0.01860
O(3) 0.12880 0.39190 0.59410 1.00000 0.01620
O-H(4) 0.29700 0.46270 0.40030 1.00000 0.02070
O-H(5) 0.99240 0.11750 0.59300 1.00000 0.02110
O(6) 0.56020 0.25770 0.59110 1.00000 0.01670
O(7) 0.57240 0.01370 0.38790 1.00000 0.01760
O(8) 0.07380 0.59180 0.20080 1.00000 0.03670
O(9) 0.25000 0.04090 0.82770 1.00000 0.04080
O(10) 0.42970 0.41400 0.79920 1.00000 0.03710
O(11) 0.12320 0.80430 0.83050 1.00000 0.04150
O(12) 0.26140 0.95570 0.17260 1.00000 0.04200
O(13) 0.26800 0.60580 0.80610 1.00000 0.03210
O(14) 0.57160 0.22180 0.80240 1.00000 0.03260
O(15) 0.38570 0.19080 0.16760 1.00000 0.04090
F(16) 0.00000 0.00000 0.00000 0.50000 0.02740
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 0005816
