#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.03785 0.03785 0.05635 0.01893 0.00000 0.00000
Si 0.00541 0.00676 0.03756 0.00068 0.00000 0.00000
Al1 0.00541 0.00676 0.03756 0.00068 0.00000 0.00000
Si2 0.00473 0.00541 0.04025 0.00270 0.00000 0.00000
Al2 0.00473 0.00541 0.04025 0.00270 0.00000 0.00000
O1 0.04191 0.02028 0.03488 0.01082 -0.00808 -0.01347
O2 0.02231 0.02231 0.06171 0.00608 0.00269 -0.00269
O3 0.01757 0.01757 0.07781 -0.00473 0.00673 -0.00673
O4 0.03650 0.03245 0.07513 0.01622 0.00135 0.00269
O5 0.01622 0.01622 0.06708 -0.00203 0.00539 -0.00539
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
Ca1 0.00000 0.00000 0.13890 1.00000 ?
Ca2 0.00000 0.00000 0.27820 0.12880 0.04306
Na 0.00000 0.00000 0.27820 0.11480 0.04306
K1 0.00000 0.00000 0.27820 0.03640 0.04306
Ca3 0.00000 0.00000 0.40950 0.12420 0.11905
Na2 0.00000 0.00000 0.40950 0.11070 0.11905
K2 0.00000 0.00000 0.40950 0.03510 0.11905
Ca4 0.00000 0.00000 0.44980 0.06900 0.00887
Na3 0.00000 0.00000 0.44980 0.06150 0.00887
K3 0.00000 0.00000 0.44980 0.01950 0.00887
Ca5 0.00000 0.00000 0.50000 0.11500 0.00887
Na4 0.00000 0.00000 0.50000 0.10250 0.00887
K4 0.00000 0.00000 0.50000 0.03250 0.00887
Si 0.00010 0.23220 0.06970 0.65000 ?
Al1 0.00010 0.23220 0.06970 0.35000 ?
Si2 0.23960 0.00000 0.50000 0.65000 ?
Al2 0.23960 0.00000 0.50000 0.35000 ?
O1 0.03390 0.34930 0.10790 1.00000 ?
O2 0.09200 -0.09200 0.08270 1.00000 ?
O3 0.12750 -0.12750 -0.09100 1.00000 ?
O4 0.26430 0.00000 0.00000 1.00000 ?
O5 0.22190 -0.22190 0.17930 1.00000 ?
Wat1 0.25670 -0.25670 -0.12410 1.00000 0.06079
Wat2 0.12220 -0.12220 0.28520 0.73000 0.10132
Wat3 0.25470 -0.25470 0.01870 0.54000 0.08232
Wat4 0.54290 -0.54290 -0.04450 0.27000 0.07219
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015653