#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011758.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_9011758
loop_
_publ_author_name
'Sacerdoti, M.'
_publ_section_title
;
 New refinements of the crystal structure of levyne using twinned crystals
 Sample: 22
;
_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        'Dunseverick, Atrum, Northern Ireland'
_chemical_formula_sum            'Al6.268 Ca1.66 H62.04 Na1.36 O52.38 Si11.732'
_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_length_a                   13.409
_cell_length_b                   13.409
_cell_length_c                   22.6429
_cell_volume                     3525.782
_database_code_amcsd             0014885
_exptl_crystal_density_diffrn    2.115
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'Ca1.66 Na1.36 (Al6.268 Si11.732) O52.38 H62.04'
_cod_database_code               9011758
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 0.14150 0.83000 0.02620 Ca 0
Na3 0.00000 0.00000 0.41950 0.52000 0.10400 Na 0
Na5 0.00000 0.00000 0.50000 0.32000 0.06500 Na 0
AlT1 0.00050 0.23060 0.07060 0.34820 0.01180 Al 0
SiT1 0.00050 0.23060 0.07060 0.65180 0.01180 Si 0
AlT2 0.23880 0.00000 0.50000 0.34820 0.00930 Al 0
SiT2 0.23880 0.00000 0.50000 0.65180 0.00930 Si 0
O1 0.03550 0.35070 0.10710 1.00000 0.02340 O 0
O2 0.09120 0.18250 0.08480 1.00000 0.02460 O 0
O3 0.12890 0.25780 -0.09280 1.00000 0.02380 O 0
O4 0.25920 0.00000 0.00000 1.00000 0.02460 O 0
O5 0.22170 0.44350 0.17980 1.00000 0.02590 O 0
Wat1 0.15280 0.07640 0.21340 1.00000 0.05900 O 2
Wat2 0.13210 0.26420 0.26850 0.55000 0.08500 O 2
Wat3 0.16920 0.08460 0.33500 0.36000 0.07800 O 2
Wat6 0.15210 0.30410 0.35830 0.34000 0.10900 O 2
Wat7 0.14500 0.16170 0.31930 0.24000 0.15800 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
;
2023-05-23T09:20:32+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 0014885
_cell_formula_units_Z 3
