#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009580.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_9009580
loop_
_publ_author_name
'Merlino, S.'
'Galli, E.'
'Alberti, A.'
_publ_section_title
;
 The crystal structure of levyne
 Note: a zeolite mineral
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              117
_journal_page_last               129
_journal_volume                  22
_journal_year                    1975
_chemical_compound_source
'small cavity in andesite from Nurri, Nuoro, Sardinia'
_chemical_formula_sum
'Al6.3 Ca2.759 H48 K0.215 Na0.677 O51.24 Si11.7'
_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                   13.338
_cell_length_b                   13.338
_cell_length_c                   23.0140
_cell_volume                     3545.718
_database_code_amcsd             0015653
_exptl_crystal_density_diffrn    2.109
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'Ca2.759 Na.677 K.215 (Si11.7 Al6.3) O51.24 H48'
_cod_database_code               9009580
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 0.13890 1.00000 ? Ca 0
Ca2 0.00000 0.00000 0.27820 0.12880 0.04306 Ca 0
Na 0.00000 0.00000 0.27820 0.11480 0.04306 Na 0
K1 0.00000 0.00000 0.27820 0.03640 0.04306 K 0
Ca3 0.00000 0.00000 0.40950 0.12420 0.11905 Ca 0
Na2 0.00000 0.00000 0.40950 0.11070 0.11905 Na 0
K2 0.00000 0.00000 0.40950 0.03510 0.11905 K 0
Ca4 0.00000 0.00000 0.44980 0.06900 0.00887 Ca 0
Na3 0.00000 0.00000 0.44980 0.06150 0.00887 Na 0
K3 0.00000 0.00000 0.44980 0.01950 0.00887 K 0
Ca5 0.00000 0.00000 0.50000 0.11500 0.00887 Ca 0
Na4 0.00000 0.00000 0.50000 0.10250 0.00887 Na 0
K4 0.00000 0.00000 0.50000 0.03250 0.00887 K 0
Si 0.00010 0.23220 0.06970 0.65000 ? Si 0
Al1 0.00010 0.23220 0.06970 0.35000 ? Al 0
Si2 0.23960 0.00000 0.50000 0.65000 ? Si 0
Al2 0.23960 0.00000 0.50000 0.35000 ? Al 0
O1 0.03390 0.34930 0.10790 1.00000 ? O 0
O2 0.09200 -0.09200 0.08270 1.00000 ? O 0
O3 0.12750 -0.12750 -0.09100 1.00000 ? O 0
O4 0.26430 0.00000 0.00000 1.00000 ? O 0
O5 0.22190 -0.22190 0.17930 1.00000 ? O 0
Wat1 0.25670 -0.25670 -0.12410 1.00000 0.06079 O 2
Wat2 0.12220 -0.12220 0.28520 0.73000 0.10132 O 2
Wat3 0.25470 -0.25470 0.01870 0.54000 0.08232 O 2
Wat4 0.54290 -0.54290 -0.04450 0.27000 0.07219 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
;
2023-05-23T09:19:32+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 0015653
_cell_formula_units_Z 3
