#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009578.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_9009578
loop_
_publ_author_name
'Alberti, A.'
_publ_section_title
;
 The crystal structure of two clinoptilolites
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              25
_journal_page_last               37
_journal_volume                  22
_journal_year                    1975
_chemical_compound_source        'Agoura, California, USA'
_chemical_formula_sum            'Al1.2 Ca1.58 H30 O46.9 Si16.8'
_chemical_name_mineral           Clinoptilolite-Ca
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.37
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.646
_cell_length_b                   17.898
_cell_length_c                   7.397
_cell_volume                     2093.088
_database_code_amcsd             0015651
_exptl_crystal_density_diffrn    2.139
_cod_original_formula_sum        'Ca1.58 Si16.8 Al1.2 O46.9 H30'
_cod_database_code               9009578
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
Ca1 0.14180 0.00000 0.66730 0.34000 ? Ca 0
Ca2 0.03820 0.50000 0.20880 0.34000 ? Ca 0
Ca3 0.00000 0.00000 0.00000 0.22000 0.25964 Ca 0
Si1 0.17950 0.16920 0.09560 1.00000 ? Si 0
Al2 0.21170 0.41030 0.50340 0.30000 ? Al 0
Si2 0.21170 0.41030 0.50340 0.70000 ? Si 0
Si3 0.20910 0.19030 0.71530 1.00000 ? Si 0
Si4 0.06590 0.29750 0.41350 1.00000 ? Si 0
Si5 0.00000 0.21460 0.00000 1.00000 ? Si 0
O1 0.19450 0.50000 0.45540 1.00000 ? O 0
O2 0.23460 0.12200 0.61320 1.00000 ? O 0
O3 0.18530 0.15460 0.88450 1.00000 ? O 0
O4 0.23550 0.10560 0.25280 1.00000 ? O 0
O5 0.00000 0.32180 0.50000 1.00000 ? O 0
O6 0.08090 0.16040 0.05670 1.00000 ? O 0
O7 0.12770 0.23260 0.54610 1.00000 ? O 0
O8 0.01230 0.26820 0.18590 1.00000 ? O 0
O9 0.21260 0.25180 0.18420 1.00000 ? O 0
O10 0.11760 0.37090 0.41290 1.00000 ? O 0
Wat1 0.23320 0.50000 0.03330 1.00000 0.04306 O 2
Wat2 0.08650 0.00000 0.81330 0.49000 0.19884 O 2
Wat3 0.07920 0.41750 0.96220 0.91000 0.10259 O 2
Wat4 0.00000 0.50000 0.50000 1.00000 0.09752 O 2
Wat5 0.02260 0.08970 0.46550 0.48000 0.26470 O 2
Wat6 0.07940 0.00000 0.25700 0.68000 0.20771 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
;
2023-05-18T11:40:30+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 0015651
