#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009422.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_9009422
loop_
_publ_author_name
'Balic-Zunic T'
'Petersen, O. V.'
'Bernhardt, H. J.'
'Micheelsen, H. I.'
_publ_section_title
;
 The crystal structure and mineralogical description of a Na-dominant
 komarovite from the Ilimaussaq alkaline complex, South Greenland
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              497
_journal_page_last               514
_journal_volume                  2002
_journal_year                    2002
_chemical_compound_source        'Ilimaussaq, South Greenland'
_chemical_formula_sum
'Ca0.895 F H6 K0.09 Na2.515 Nb2.488 O15 Si2 Ti0.512'
_chemical_name_mineral           Na-komarovite
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.310
_cell_length_b                   24.588
_cell_length_c                   7.402
_cell_volume                     1330.423
_database_code_amcsd             0014922
_exptl_crystal_density_diffrn    3.365
_cod_original_formula_sum
'K.09 Na2.515 Ca.895 (Ti.512 Nb2.488) Si2 O15 F H6'
_cod_database_code               9009422
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,-z
1/2+x,1/2+y,-z
-x,-y,z
1/2-x,1/2-y,z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
K3 0.00000 0.00000 0.18600 0.09000 K 0
Na3 0.00000 0.00000 0.18600 0.41000 Na 0
Na1 0.25000 0.25000 0.50000 0.10500 Na 0
Na2 0.50000 0.15090 0.23840 1.00000 Na 0
Ca1 0.25000 0.25000 0.50000 0.89500 Ca 0
Ti1 0.25000 0.25000 0.00000 0.21800 Ti 0
Nb1 0.25000 0.25000 0.00000 0.78200 Nb 0
Nb2 0.00000 0.14545 0.24854 0.85300 Nb 0
Ti2 0.00000 0.14545 0.24854 0.14700 Ti 0
Si 0.28070 0.06468 0.50000 1.00000 Si 0
O1 0.00000 0.27760 0.00000 1.00000 O 0
O2 0.00000 0.11500 0.00000 1.00000 O 0
O3 0.00000 0.17360 0.50000 1.00000 O 0
O4 0.18900 0.19670 0.19170 1.00000 O 0
O5 0.19450 0.09020 0.31870 1.00000 O 0
O6 0.50000 0.07640 0.50000 1.00000 O 0
O7 0.24320 0.00000 0.50000 1.00000 O 0
F 0.00000 0.30130 0.50000 1.00000 F 0
Wat1 0.50000 0.08730 0.00000 1.00000 O 2
Wat2 0.21600 0.00000 0.06600 0.50000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:40:20+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 0014922
