#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005520.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_9005520
loop_
_publ_author_name
'Piilonen, P. C.'
'McDonald, A. M.'
'LaLonde, A. E.'
_publ_section_title
;
 Kupletskite polytypes from the Lovozero massif, Kola Peninsula,
 Russia: Kupletskite-1A and kupletskite-Ma2b2c
 Sample: Kupletskite-Ma2b2c
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              973
_journal_page_last               984
_journal_paper_doi               10.1127/0935-1221/2001/0013/0973
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'Lovozero massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Ca0.398 F H4 K2 Mg0.138 Mn6.6 Na0.776 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             0006908
_exptl_crystal_density_diffrn    3.294
_cod_original_formula_sum
'K2 Na.776 Ca.398 Mn6.6 Mg.138 (Ti1.762 Nb.238) Si8 O30 F H4'
_cod_database_code               9005520
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K1 -0.50000 0.24270 -0.25000 1.00000 0.04510 K 0
K2 0.50000 -0.02746 -0.25000 1.00000 0.04250 K 0
Na 0.00000 0.10683 -0.25000 0.60200 0.01620 Na 0
Ca 0.00000 0.10683 -0.25000 0.39800 0.01620 Ca 0
Mn1 0.25270 0.39265 0.00989 0.91300 0.01050 Mn 0
Na1 0.25270 0.39265 0.00989 0.08700 0.01050 Na 0
Mn2 0.74610 0.03613 -0.00589 0.99000 0.01110 Mn 0
Mn3 0.74680 0.17930 -0.00728 0.96600 0.01110 Mn 0
Mn4 0.25000 0.25000 0.00000 0.86200 0.01090 Mn 0
Mg4 0.25000 0.25000 0.00000 0.13800 0.01090 Mg 0
Ti -0.46410 0.10716 -0.15196 0.88100 0.01170 Ti 0
Nb -0.46410 0.10716 -0.15196 0.11900 0.01170 Nb 0
Si1 0.04170 0.19281 -0.13490 1.00000 0.01000 Si 0
Si2 0.03910 0.32547 -0.12427 1.00000 0.01290 Si 0
Si3 0.96010 0.11053 0.12310 1.00000 0.01230 Si 0
Si4 0.04170 0.02169 -0.13312 1.00000 0.00980 Si 0
O1 0.06760 0.18420 -0.05820 1.00000 0.01070 O 0
O2 0.56720 0.10770 -0.06550 1.00000 0.01170 O 0
O3 0.06720 0.32340 -0.04740 1.00000 0.01080 O 0
O-H4 -0.06520 0.24770 0.05050 1.00000 0.01420 O 1
O-H5 0.43430 0.03910 0.04740 1.00000 0.01500 O 1
O6 0.92890 0.10940 0.04570 1.00000 0.01150 O 0
O7 0.06640 0.03090 -0.05630 1.00000 0.01190 O 0
O8 0.27530 0.35930 -0.15070 1.00000 0.02770 O 0
O9 -0.72520 0.04910 -0.16450 1.00000 0.02890 O 0
O10 -0.22400 0.35570 -0.15100 1.00000 0.02910 O 0
O11 0.27490 0.16600 -0.16630 1.00000 0.02860 O 0
O12 0.78630 0.04860 -0.16550 1.00000 0.02890 O 0
O13 0.03670 0.26150 -0.15420 1.00000 0.02350 O 0
O14 0.96280 0.04640 0.15230 1.00000 0.02580 O 0
O15 -0.21330 0.16600 -0.16660 1.00000 0.02850 O 0
F16 -0.50000 0.10640 -0.25000 1.00000 0.02200 F 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:50:10+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:57+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
'OH5' -> 'O-H5'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006908
