#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011759.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_9011759
loop_
_publ_author_name
'Sacerdoti, M.'
_publ_section_title
;
 New refinements of the crystal structure of levyne using twinned crystals
 Sample: 12
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              114
_journal_page_last               124
_journal_volume                  1996
_journal_year                    1996
_chemical_compound_source        'Hvalfiordur, Iceland'
_chemical_formula_sum            'Al5.989 Ca1.64 H72 K0.14 Na2 O50.1 Si12.011'
_chemical_name_mineral           Levyne-Ca
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.372
_cell_length_b                   13.372
_cell_length_c                   22.640
_cell_volume                     3505.902
_database_code_amcsd             0014886
_exptl_crystal_density_diffrn    2.118
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ca1.64 K.14 Na2 (Al5.989 Si12.011) O50.1 H72'
_cod_database_code               9011759
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Ca1 0.00000 0.00000 0.14190 0.82000 0.02500 Ca 0
K4 0.00000 0.00000 0.44490 0.07000 0.06800 K 0
Na2 0.00000 0.00000 0.28450 0.30000 0.05100 Na 0
Na3 0.00000 0.00000 0.39540 0.30000 0.09800 Na 0
Na5 0.00000 0.00000 0.50000 0.80000 0.05400 Na 0
AlT1 0.00010 0.23090 0.07030 0.33270 0.01380 Al 0
SiT1 0.00010 0.23090 0.07030 0.66730 0.01380 Si 0
AlT2 0.23870 0.00000 0.50000 0.33270 0.01220 Al 0
SiT2 0.23870 0.00000 0.50000 0.66730 0.01220 Si 0
O1 0.03650 0.34990 0.10790 1.00000 0.03060 O 0
O2 0.09040 0.18070 0.08470 1.00000 0.02660 O 0
O3 0.12850 0.25690 -0.09220 1.00000 0.02880 O 0
O4 0.26150 0.00000 0.00000 1.00000 0.02890 O 0
O5 0.22310 0.44630 0.17970 1.00000 0.02980 O 0
Wat1 0.15300 0.07650 0.21220 1.00000 0.07000 O 2
Wat2 0.12180 0.24360 0.29150 0.43000 0.11700 O 2
Wat3 0.16420 0.08210 0.34340 0.38000 0.13600 O 2
Wat4 0.20880 0.41750 0.29300 0.22000 0.07700 O 2
Wat5 0.14910 0.12240 0.21280 0.16000 0.04300 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
;
2023-05-23T09:20:31+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 0014886
