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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004616.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_9004616
loop_
_publ_author_name
'Sokolova, E. V.'
'Hawthorne, F. C.'
'Khomyakov, A. P.'
_publ_section_title
;
 The crystal chemistry of malinkoite, NaBSiO4, and lisitsynite, KBSi2O6,
 from the Khibina-Lovozero complex, Kola Peninsula, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              159
_journal_page_last               169
_journal_paper_doi               10.2113/gscanmin.39.1.159
_journal_volume                  39
_journal_year                    2001
_chemical_compound_source
'Khibina-Lovozero complex, Kola Peninsula, Russia'
_chemical_formula_sum            'B Na O4 Si'
_chemical_name_mineral           Malinkoite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.8964
_cell_length_b                   13.8964
_cell_length_c                   7.7001
_cell_formula_units_Z            18
_cell_volume                     1287.750
_database_code_amcsd             0005709
_exptl_crystal_density_diffrn    2.922
_cod_original_formula_sum        'Si B Na O4'
_cod_database_code               9004616
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si1 0.87861 0.78275 0.33250 0.00770
Si2 0.78805 0.55086 0.73950 0.00610
Si3 0.43112 0.54549 0.74560 0.00610
B1 0.55240 0.76570 0.86650 0.00860
B2 0.56700 0.45370 0.86730 0.00890
B3 0.12060 0.21910 0.21370 0.00540
Na1 0.00000 0.00000 0.05340 0.01660
Na2 0.65420 0.66680 0.56730 0.01350
Na3 0.33333 0.66667 0.52460 0.01830
Na4 0.66667 0.33333 0.52330 0.01970
Na5 0.31150 0.32620 0.50230 0.01680
O1 0.86520 0.66260 0.28710 0.00820
O2 0.53890 0.53500 0.79110 0.00860
O3 0.80120 0.67140 0.78470 0.00800
O4 0.86920 0.52880 0.86390 0.00810
O5 0.00830 0.87770 0.31180 0.00890
O6 0.39310 0.51130 0.54560 0.01030
O7 0.32690 0.46470 0.86830 0.00870
O8 0.84290 0.78730 0.53270 0.01020
O9 0.65890 0.45590 0.76710 0.00890
O10 0.82450 0.54790 0.54180 0.00920
O11 0.46480 0.67580 0.76260 0.00970
O12 0.79980 0.80640 0.20490 0.01080
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005709
