#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005519.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_9005519
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-1A
;
_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
'Ca0.356 F Fe0.401 H4 K2 Mg0.238 Mn5.926 Na1.026 Nb0.104 O30 Si8 Ti1.896'
_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                113.044
_cell_angle_beta                 94.840
_cell_angle_gamma                103.064
_cell_formula_units_Z            1
_cell_length_a                   5.3925
_cell_length_b                   11.9283
_cell_length_c                   11.7256
_cell_volume                     663.394
_database_code_amcsd             0006907
_exptl_crystal_density_diffrn    3.249
_cod_original_formula_sum
'K2 Na1.026 Ca.356 Mn5.926 Mg.238 Fe.401 (Ti1.896 Nb.104) Si8 O30 F H4'
_cod_database_code               9005519
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K1a 0.13210 0.26450 0.99610 0.88500 0.03650 K 0
K1b 0.09300 0.18600 0.99800 0.11500 0.03650 K 0
Na 0.50000 0.00000 0.00000 0.64400 0.01400 Na 0
Ca 0.50000 0.00000 0.00000 0.35600 0.01400 Ca 0
Mn1 0.85000 0.20620 0.47875 0.80900 0.00970 Mn 0
Na1 0.85000 0.20620 0.47875 0.19100 0.00970 Na 0
Mn2 0.27901 0.06668 0.48702 0.97400 0.01110 Mn 0
Mn3 0.42230 0.35220 0.48391 0.88100 0.01100 Mn 0
Mg3 0.42230 0.35220 0.48391 0.11900 0.01100 Mg 0
Mn4 0.00000 0.50000 0.50000 0.59800 0.00970 Mn 0
Fe4 0.00000 0.50000 0.50000 0.40100 0.00970 Fe 0
Ti 0.07950 0.08598 0.19683 0.94800 0.00850 Ti 0
Nb 0.07950 0.08598 0.19683 0.05200 0.00850 Nb 0
Si1 0.67850 0.27194 0.23032 1.00000 0.00860 Si 0
Si2 0.81280 0.54570 0.25292 1.00000 0.01010 Si 0
Si3 0.37810 0.67477 0.25541 1.00000 0.01040 Si 0
Si4 0.50810 0.93072 0.23432 1.00000 0.00880 Si 0
O1 0.72900 0.32030 0.38240 1.00000 0.01180 O 0
O2 0.14830 0.15930 0.36750 1.00000 0.01310 O 0
O3 0.12920 0.39490 0.59480 1.00000 0.01190 O 0
O-H4 0.29350 0.46270 0.39800 1.00000 0.01420 O 1
O-H5 0.99210 0.11890 0.59510 1.00000 0.01500 O 1
O6 0.55720 0.25860 0.59210 1.00000 0.01160 O 0
O7 0.57490 0.01330 0.38660 1.00000 0.01180 O 0
O8 0.07240 0.59170 0.20070 1.00000 0.01820 O 0
O9 0.24600 0.04170 0.82960 1.00000 0.02500 O 0
O10 0.43190 0.41530 0.79940 1.00000 0.01740 O 0
O11 0.12970 0.81000 0.83300 1.00000 0.02400 O 0
O12 0.26460 0.95670 0.16930 1.00000 0.02360 O 0
O13 0.26650 0.60740 0.80890 1.00000 0.01860 O 0
O14 0.57210 0.22220 0.80310 1.00000 0.01950 O 0
O15 0.38070 0.19060 0.16720 1.00000 0.02410 O 0
F16 0.00000 0.00000 0.00000 1.00000 0.00490 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 0006907
