#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004718.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_9004718
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: MSH3
;
_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 K2 Mg0.117 Mn5.474 Na Nb0.752 O30 Si8 Ti1.248 Zn0.383'
_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                112.961
_cell_angle_beta                 94.746
_cell_angle_gamma                103.117
_cell_formula_units_Z            1
_cell_length_a                   5.3887
_cell_length_b                   11.913
_cell_length_c                   11.751
_cell_volume                     664.019
_database_code_amcsd             0005811
_exptl_crystal_density_diffrn    3.195
_cod_original_formula_sum
'Mn5.474 Na Zn.383 Mg.117 (Ti1.248 Nb.752) Si8 K2 O30 F.5 H4'
_cod_database_code               9004718
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) 0.85030 0.20600 0.47860 0.74100 0.00970
Na(1) 0.85030 0.20600 0.47860 0.25900 0.00970
Mn(2) 0.27910 0.06673 0.48762 1.01100 0.01180
Mn(3) 0.42290 0.35239 0.48466 0.99600 0.01070
Zn(4) 0.00000 0.50000 0.50000 0.38300 0.01070
Mg(4) 0.00000 0.50000 0.50000 0.11700 0.01070
Ti 0.07750 0.08393 0.19176 0.62400 0.01040
Nb 0.07750 0.08393 0.19176 0.37600 0.01040
Si(1) 0.67960 0.27320 0.23150 1.00000 0.01000
Si(2) 0.81420 0.54650 0.25370 1.00000 0.01020
Si(3) 0.37990 0.67520 0.25640 1.00000 0.01090
Si(4) 0.50770 0.93080 0.23560 1.00000 0.01030
K1 0.13510 0.26840 0.99580 0.83300 0.04540
K2 0.11000 0.21600 0.99800 0.16700 0.04540
Na 0.50000 0.00000 0.00000 0.48200 0.02290
O(1) 0.72830 0.32090 0.38340 1.00000 0.01350
O(2) 0.14800 0.15910 0.36720 1.00000 0.01230
O(3) 0.13020 0.39470 0.59510 1.00000 0.01030
O-H(4) 0.29350 0.46250 0.39880 1.00000 0.01500
O-H(5) 0.99220 0.11840 0.59610 1.00000 0.01480
O(6) 0.55640 0.25810 0.59160 1.00000 0.01210
O(7) 0.57270 0.01280 0.38670 1.00000 0.01180
O(8) 0.07440 0.59130 0.20210 1.00000 0.01650
O(9) 0.24440 0.04170 0.82700 1.00000 0.03120
O(10) 0.42930 0.41500 0.80020 1.00000 0.01730
O(11) 0.12640 0.80740 0.82990 1.00000 0.03150
O(12) 0.26270 0.95650 0.17150 1.00000 0.03390
O(13) 0.26430 0.60700 0.80850 1.00000 0.02470
O(14) 0.57240 0.22250 0.80290 1.00000 0.02320
O(15) 0.38340 0.19330 0.16910 1.00000 0.03370
F(16) 0.00000 0.00000 0.00000 0.50000 0.01970
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)'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005811
