#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015904.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_9015904
loop_
_publ_author_name
'Galli, E.'
_publ_section_title
;
 Crystal structure refinement of mazzite
;
_journal_name_full
'Rendiconti della Societa Italiana di Mineralogia e Petrologia'
_journal_page_first              599
_journal_page_last               612
_journal_volume                  31
_journal_year                    1975
_chemical_compound_source        'Mont Semiol, Montbrison, Loire, France'
_chemical_formula_sum
'Al4.86 Ca0.53 H31.48 K1.26 Mg Na0.15 O51.74 Si13.14'
_chemical_name_mineral           Mazzite-Mg
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.392
_cell_length_b                   18.392
_cell_length_c                   7.646
_cell_volume                     2239.870
_database_code_amcsd             0017692
_exptl_crystal_density_diffrn    2.162
_cod_original_formula_sum
'Na.15 K1.26 Ca.53 Mg (Si13.14 Al4.86) O51.74 H31.48'
_cod_database_code               9015904
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-z
-x,-y,-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
Na1 0.50000 0.00000 0.00000 0.05000 ? Na 0
K1 0.50000 0.00000 0.00000 0.42000 ? K 0
Ca1 0.50000 0.00000 0.00000 0.03000 ? Ca 0
Ca2 0.00000 0.00000 0.07200 0.22000 0.29383 Ca 0
Mg1 0.33333 0.66667 -0.25000 1.00000 ? Mg 0
Si1 0.15840 0.49020 0.25000 0.73000 ? Si 0
Al1 0.15840 0.49020 0.25000 0.27000 ? Al 0
Si2 0.35360 0.09330 0.04440 0.73000 ? Si 0
Al2 0.35360 0.09330 0.04440 0.27000 ? Al 0
O1 0.25890 0.51780 0.25000 1.00000 ? O 0
O2 0.42490 0.84980 0.25000 1.00000 ? O 0
O3 0.38220 0.10040 0.25000 1.00000 ? O 0
O4 0.43520 0.11140 -0.07210 1.00000 ? O 0
O5 0.16140 0.32280 -0.00160 1.00000 ? O 0
O6 0.27410 0.00000 0.00000 1.00000 ? O 0
Wat1 0.46700 0.93400 0.66100 0.50000 0.08106 O 2
Wat2 0.33333 0.66667 0.01600 1.00000 0.05446 O 2
Wat3 0.27100 0.54200 -0.25000 0.44000 0.06839 O 2
Wat4 0.56600 0.35500 0.25000 0.44000 0.08739 O 2
Wat5 0.02800 0.14800 0.03000 0.23000 0.09752 O 2
Wat6 0.08800 0.17600 0.25000 0.89000 0.27610 O 2
Wat7 0.07600 0.15200 -0.25000 0.45000 0.39515 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:28+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 0017692
