#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015455.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_9015455
loop_
_publ_author_name
'Camara, F.'
'Sokolova, E.'
'Hawthorne, F. C.'
'Abdu, Y.'
_publ_section_title
;
 From structure topology to chemical composition. IX. Titanium silicates: revision of
 the crystal chemistry of lomonosovite and murmanite, Group-IV minerals
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1207
_journal_page_last               1228
_journal_paper_doi               10.1180/minmag.2008.072.6.1207
_journal_volume                  72
_journal_year                    2008
_chemical_compound_source
'Yubileynaya pegmatite vein, Karnasut Mountain, Lovozero alkaline massif'
_chemical_formula_sum
'Ca0.105 Fe0.075 H4 K0.025 Mg0.035 Mn0.165 Na1.645 Nb0.255 O11 Si2 Ti1.605 Zr0.005'
_chemical_name_mineral           Murmanite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.511
_cell_angle_beta                 107.943
_cell_angle_gamma                90.093
_cell_formula_units_Z            2
_cell_length_a                   5.3875
_cell_length_b                   7.0579
_cell_length_c                   12.176
_cell_volume                     439.538
_database_code_amcsd             0018519
_exptl_crystal_density_diffrn    2.979
_cod_original_formula_sum
'Na1.645 Ca.105 K.025 Mn.165 Ti1.605 Nb.255 Fe.075 Mg.035 Zr.005 Si2 O11 H4'
_cod_database_code               9015455
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
Na(1) 0.38430 0.82780 0.19944 0.89000 0.02550 Na 0
Ca(1) 0.38430 0.82780 0.19944 0.07500 0.02550 Ca 0
K(1) 0.38430 0.82780 0.19944 0.02500 0.02550 K 0
Na(2) 0.73740 0.61170 0.49032 0.75500 0.02770 Na 0
Mn(2)1 0.73740 0.61170 0.49032 0.07000 0.02770 Mn 0
Ca(2) 0.73740 0.61170 0.49032 0.03000 0.02770 Ca 0
Ti(1) 0.41614 0.32516 0.24050 0.83500 0.01360 Ti 0
Nb(1) 0.41614 0.32516 0.24050 0.11000 0.01360 Nb 0
Fe3+(1) 0.41614 0.32516 0.24050 0.05500 0.01360 Fe 0
Ti(2) 0.27783 0.88695 0.50472 0.70000 0.01970 Ti 0
Nb(2) 0.27783 0.88695 0.50472 0.14500 0.01970 Nb 0
Mn(2)2 0.27783 0.88695 0.50472 0.09500 0.01970 Mn 0
Mg(2) 0.27783 0.88695 0.50472 0.03500 0.01970 Mg 0
Fe3+(2) 0.27783 0.88695 0.50472 0.02000 0.01970 Fe 0
Zr(2) 0.27783 0.88695 0.50472 0.00500 0.01970 Zr 0
Si(1) 0.92177 0.05009 0.25961 1.00000 0.01380 Si 0
Si(2) 0.94748 0.62237 0.27519 1.00000 0.01520 Si 0
O(1) 0.13670 0.13650 0.21050 1.00000 0.03820 O 0
O(2) 0.63680 0.13090 0.20230 1.00000 0.03770 O 0
O(3) 0.00140 0.93270 0.59870 1.00000 0.01710 O 0
O(4) 0.89930 0.82480 0.21630 1.00000 0.02640 O 0
O(5) 0.67010 0.51780 0.23950 1.00000 0.04110 O 0
O(6) 0.06150 0.66590 0.41450 1.00000 0.02120 O 0
O(7) 0.16330 0.52000 0.22940 1.00000 0.03950 O 0
O(8) 0.53060 0.30050 0.39400 1.00000 0.02040 O 0
O(9) 0.50330 0.89390 0.41310 1.00000 0.01780 O 0
Ow(10) 0.28150 0.33730 0.04360 1.00000 0.03750 O 0
Ow(11) 0.25280 0.72550 0.00600 1.00000 0.03590 O 0
H(1) 0.30500 0.27700 -0.02000 1.00000 0.04504 H 0
H(2) 0.15200 0.42300 0.02600 1.00000 0.04504 H 0
H(3) 0.24400 0.59880 -0.01300 1.00000 0.04305 H 0
H(4) 0.29000 0.79000 -0.04700 1.00000 0.04305 H 0
Ti(1A) 0.38900 0.32510 0.20360 0.02000 0.01360 Ti 0
Ti(1B) 0.45500 0.32500 0.29400 0.05000 0.01360 Ti 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:20:07+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_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:15+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Mn(2)'  converted to 'Mn(2)1'
duplicated label 'Mn(2)' at index 11 converted to 'Mn(2)2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018519
