#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016578.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_9016578
loop_
_publ_author_name
'Khomyakov, A. P.'
'Camara, F.'
'Sokolova, E.'
_publ_section_title
;
 Carbobystrite, Na8[Al6Si6O24](CO3)*4H2O, a new cancrinite-group mineral species
 from the Khibina Alkaline massif, Kola Peninsula, Russia: Description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              291
_journal_page_last               300
_journal_paper_doi               10.3749/canmin.48.2.291
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'the Khibina Alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum            'C H6.96 Al6 K0.36 Na7.561 O30.48 Si6'
_chemical_name_mineral           Carbobystrite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.6678
_cell_length_b                   12.6678
_cell_length_c                   10.3401
_cell_volume                     1437.003
_database_code_amcsd             0006331
_exptl_crystal_density_diffrn    2.369
_cod_original_formula_sum        'Na7.561 K.36 Si6 Al6 O30.48 C H6.96'
_cod_database_code               9016578
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,1/2+z
-y,x-y,z
y,x,1/2+z
-x+y,-x,z
-x,-x+y,1/2+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
Na1 0.00000 0.00000 -0.05050 1.00000 0.03000 Na 0
Na2 0.09410 0.54840 0.06460 1.00000 0.02100 Na 0
Na3 0.38220 0.19200 0.78080 0.97700 0.02400 Na 0
Na4 0.66667 0.33333 0.13430 0.63000 0.03300 Na 0
K4 0.66667 0.33333 0.12160 0.36000 0.02000 K 0
Si1 0.25100 0.25170 0.01900 1.00000 0.00700 Si 0
Al1 0.67450 0.08720 0.27020 1.00000 0.00800 Al 0
Si2 0.08050 0.41920 0.76880 1.00000 0.00800 Si 0
Al2 0.25500 -0.00070 0.01820 1.00000 0.00800 Al 0
O1 0.37730 0.03050 0.41530 1.00000 0.01300 O 0
O2 0.26840 0.13880 -0.02490 1.00000 0.01300 O 0
O3 0.70810 -0.00140 0.16740 1.00000 0.01300 O 0
O4 0.66410 0.03170 0.42730 1.00000 0.01400 O 0
O5 0.20960 0.10840 0.50370 1.00000 0.01400 O 0
O6 0.05970 0.53040 0.72640 1.00000 0.01200 O 0
O7 0.22350 0.46480 0.75580 1.00000 0.01600 O 0
O8 0.00270 0.30720 0.17440 1.00000 0.01200 O 0
C 0.33333 0.66667 0.15880 1.00000 0.01800 C 0
O9 0.44810 0.72480 0.14650 1.00000 0.05500 O 0
Wat10 0.79790 0.44240 -0.07590 0.35000 0.05700 O 2
Wat11 0.55940 0.20520 -0.07160 0.47000 0.06500 O 2
Wat12 0.02300 -0.02070 -0.27170 0.34000 0.06300 O 2
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
;
2023-05-10T18:57:10+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006331
