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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/9/00/46/9004685.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_9004685
loop_
_publ_author_name
'Khomyakov, A. P.'
'Nechelyustov, G. N.'
'Sokolova, E. V.'
'Bonaccorsi, E.'
'Merlino, S.'
'Pasero, M.'
_publ_section_title
;
 Megakalsilite, a new polymorph of KAlSiO4 from the Khibina alkaline massif,
 Kola Peninsula, Russia: mineral description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              961
_journal_page_last               970
_journal_paper_doi               10.2113/gscanmin.40.3.961
_journal_volume                  40
_journal_year                    2002
_chemical_compound_source
'Khibina alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum            'Al K O4 Si'
_chemical_name_mineral           Megakalsilite
_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                   18.1111
_cell_length_b                   18.1111
_cell_length_c                   8.4619
_cell_formula_units_Z            24
_cell_volume                     2403.744
_database_code_amcsd             0005778
_exptl_crystal_density_diffrn    2.622
_cod_original_cell_volume        2403.743
_cod_original_formula_sum        'Si Al K O4'
_cod_database_code               9004685
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
Si(1) 0.83210 0.84060 0.19390 0.01100
Si(2) 0.66550 0.66520 0.79390 0.01060
Si(3) 0.65780 0.49400 0.17840 0.01110
Si(4) 0.50390 0.67750 0.17780 0.01160
Al(1) 0.83030 0.83810 0.81140 0.01080
Al(2) 0.66830 0.66820 0.18340 0.01100
Al(3) 0.65540 0.49150 0.79610 0.01090
Al(4) 0.50140 0.67610 0.79620 0.01100
K(1) 0.00000 0.00000 0.48620 0.02010
K(2) 0.66667 0.33333 0.50520 0.02080
K(3) 0.33333 0.66667 0.50480 0.02170
K(4) 0.47760 0.00470 0.49160 0.02300
K(5) 0.66650 0.81260 0.49460 0.02350
K(6) 0.80490 0.66750 0.49560 0.02330
O(1) 0.81610 0.85330 0.01010 0.01750
O(2) 0.66990 0.66500 0.98240 0.01980
O(3) 0.62720 0.47780 0.99510 0.01550
O(4) 0.51640 0.70650 0.99400 0.01710
O(5) 0.93080 0.86710 0.21780 0.01720
O(6) 0.73650 0.46760 0.77140 0.01630
O(7) 0.80090 0.39600 0.27240 0.01510
O(8) 0.90750 0.80840 0.79990 0.01830
O(9) 0.52500 0.76630 0.68520 0.01780
O(10) 0.43610 0.57710 0.18950 0.01930
O(11) 0.77020 0.74200 0.25070 0.01550
O(12) 0.89810 0.59480 0.75190 0.01600
O(13) 0.92560 0.35850 0.25580 0.01510
O(14) 0.35870 0.92970 0.73380 0.01610
O(15) 0.59440 0.90660 0.22530 0.01550
O(16) 0.73480 0.75840 0.72580 0.01680
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005778
