#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015413.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_9015413
loop_
_publ_author_name
'Khomyakov, A. P.'
'Camara, F.'
'Sokolova, E.'
'Abdu, Y.'
'Hawthorne, F. C.'
_publ_section_title
;
 Paraershovite, Na3K3Fe3+2(Si4O10OH)2(OH)2(H2O)4, a new mineral species from the
 Khibina Alkaline massif, Kola Peninsula, Russia: Description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              279
_journal_page_last               290
_journal_paper_doi               10.3749/canmin.48.2.279
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'the Khibina Alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Fe1.74 H12 K2.92 Mg0.14 Mn1.36 Na2.44 O28 Si8 Ti0.76'
_chemical_name_mineral           Paraershovite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.439
_cell_angle_beta                 96.020
_cell_angle_gamma                91.683
_cell_length_a                   10.1978
_cell_length_b                   12.0155
_cell_length_c                   5.2263
_cell_formula_units_Z            1
_cell_volume                     618.460
_database_code_amcsd             0006330
_exptl_crystal_density_diffrn    2.864
_cod_original_formula_sum
'K2.92 Na2.44 (Fe1.74 Mn1.36 Ti.76 Mg.14) Si8 O28 H12'
_cod_database_code               9015413
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
K(1) 0.56870 0.13502 0.82030 0.96000 0.02850
K(2) 0.50000 0.50000 0.50000 1.00000 0.03390
Na(1) 0.97570 0.86110 0.46090 0.81000 0.03180
Na(2) 0.99010 0.74100 0.88550 0.41000 0.03100
Fe2+M 0.00552 0.42473 0.70056 0.87000 0.01180
Mn2+M 0.00552 0.42473 0.70056 0.68000 0.01180
TiM 0.00552 0.42473 0.70056 0.38000 0.01180
MgM 0.00552 0.42473 0.70056 0.07000 0.01180
Si(1) 0.73752 0.28343 0.42910 1.00000 0.01220
Si(2) 0.71648 0.67365 0.13600 1.00000 0.01330
Si(3) 0.73373 0.41941 0.99380 1.00000 0.01160
Si(4) 0.67806 0.81252 0.70100 1.00000 0.01720
O(1) 0.67350 0.35220 0.69540 1.00000 0.01590
O(2) 0.89520 0.29650 0.48220 1.00000 0.01660
O(3) 0.65250 0.72840 0.89820 1.00000 0.02410
O(4) 0.87350 0.68320 0.17470 1.00000 0.01760
O(5) 0.89190 0.43920 0.01760 1.00000 0.01340
O(6) 0.82330 0.87240 0.76390 1.00000 0.03340
O(7) 0.66020 0.53970 0.05580 1.00000 0.01930
O(8) 0.65030 0.73230 0.40040 1.00000 0.02280
O(9) 0.68320 0.34680 0.19410 1.00000 0.01790
O(10) 0.67730 0.15410 0.35230 1.00000 0.02020
O(11) 0.56530 0.90520 0.73030 1.00000 0.02380
O(12) 0.89330 0.54580 0.57330 1.00000 0.01710
O(13) 0.85810 0.99250 0.28310 1.00000 0.06600
O(14A) 0.88900 0.15600 0.90400 0.50000 0.05100
O(14B) 0.85600 0.11300 0.82200 0.50000 0.05100
H(1) 0.48100 0.87500 0.69200 1.00000 0.03566
H(2) 0.88200 0.60300 0.71400 1.00000 0.02569
H(3) 0.84700 0.95300 0.11100 1.00000 0.09960
H(4) 0.78900 0.03800 0.31000 1.00000 0.09960
H(5) 0.96900 0.17900 0.01000 0.50000 0.07653
H(6) 0.86000 0.07900 0.91000 0.50000 0.07653
H(7) 0.78600 0.13000 0.66400 0.50000 0.07653
H(8) 0.79900 0.13000 0.98000 0.50000 0.07653
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006330
