#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004714.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_9004714
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: RUS9, nepheline syenite pegmatite
;
_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        'Lovozero massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Ca0.199 F0.5 H4 K Mg0.069 Mn6.169 Na0.475 Nb0.238 O30 Si8 Ti1.762'
_chemical_name_mineral           Kupletskite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.246
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4022
_cell_length_b                   23.226
_cell_length_c                   21.1782
_cell_volume                     2646.130
_database_code_amcsd             0005807
_exptl_crystal_density_diffrn    3.071
_cod_original_formula_sum
'Mn6.169 Na.475 Mg.069 (Ti1.762 Nb.238) Si8 K Ca.199 O30 F.5 H4'
_cod_database_code               9004714
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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) 0.25270 0.39265 0.00989 0.91300 0.01050
Na(1) 0.25270 0.39265 0.00989 0.08700 0.01050
Mn(2) 0.74610 0.03613 -0.00589 0.99000 0.01110
Mn(3) 0.74680 0.17930 -0.00728 0.96600 0.01110
Mn(4) 0.25000 0.25000 0.00000 0.43100 0.01090
Mg(4) 0.25000 0.25000 0.00000 0.06900 0.01090
Ti -0.46410 0.10716 -0.15196 0.88100 0.01170
Nb -0.46410 0.10716 -0.15196 0.11900 0.01170
Si(1) 0.04170 0.19281 -0.13490 1.00000 0.01000
Si(2) 0.03910 0.32547 -0.12427 1.00000 0.01290
Si(3) 0.96010 0.11053 0.12310 1.00000 0.01230
Si(4) 1.04170 0.02169 -0.13312 1.00000 0.00980
K1 -0.50000 0.24270 -0.25000 0.50000 0.04510
K2 0.50000 -0.02746 -0.25000 0.50000 0.04250
Na -1.00000 0.10683 -0.25000 0.30100 0.01620
Ca -1.00000 0.10683 -0.25000 0.19900 0.01620
O(1) 0.06760 0.18420 -0.05820 1.00000 0.01070
O(2) 0.56720 0.10770 -0.06550 1.00000 0.01170
O(3) 0.06720 0.32340 -0.04740 1.00000 0.01080
O-H(4) -0.06520 0.24770 0.05050 1.00000 0.01420
O-H(5) 0.43430 0.03910 0.04740 1.00000 0.01500
O(6) 0.92890 0.10940 0.04570 1.00000 0.01150
O(7) 1.06640 0.03090 -0.05630 1.00000 0.01190
O(8) 0.27530 0.35930 -0.15070 1.00000 0.02770
O(9) -0.72520 0.04910 -0.16450 1.00000 0.02890
O(10) -0.22400 0.35570 -0.15100 1.00000 0.02910
O(11) 0.27490 0.16600 -0.16630 1.00000 0.02860
O(12) 0.78630 0.04860 -0.16550 1.00000 0.02890
O(13) 0.03670 0.26150 -0.15420 1.00000 0.02350
O(14) 0.96280 0.04640 0.15230 1.00000 0.02580
O(15) -0.21330 0.16600 -0.16660 1.00000 0.02850
F(16) -0.50000 0.10640 -0.25000 0.50000 0.02200
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
;
2024-08-02T12:20:44+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 0005807
