#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009661.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_9009661
loop_
_publ_author_name
'Gualtieri, A. F.'
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.1107/S002188989901643X
_journal_volume                  33
_journal_year                    2000
_chemical_compound_source        'Keller, Nidda, Germany'
_chemical_formula_sum            'Al3.48 Ca1.74 H70 O42.15 Si8.52'
_chemical_name_mineral           Chabazite-Ca
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                93.866
_cell_angle_beta                 93.866
_cell_angle_gamma                93.866
_cell_length_a                   9.39692
_cell_length_b                   9.39692
_cell_length_c                   9.39692
_cell_volume                     823.834
_database_code_amcsd             0012861
_exptl_crystal_density_diffrn    2.314
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        '(Si8.52 Al3.48) O42.15 Ca1.74 H70'
_cod_database_code               9009661
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-z,-y
-z,-x,-y
y,x,z
y,z,x
-z,-y,-x
-x,-y,-z
x,z,y
z,x,y
-y,-x,-z
-y,-z,-x
z,y,x
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
Si 0.10480 0.32600 0.87020 0.71000 0.03500
Al 0.10480 0.32600 0.87020 0.29000 0.03500
O1 0.25670 0.74330 0.00000 1.00000 0.03300
O2 0.14550 0.85450 0.50000 1.00000 0.03200
O3 0.26190 0.26190 0.88440 1.00000 0.06900
O4 0.01160 0.01160 0.31360 1.00000 0.06100
Ca1 0.00000 0.00000 0.00000 0.10000 0.02200
Ca2 0.19650 0.19650 0.19650 0.07000 0.08000
Ca3 0.38440 0.38440 0.38440 0.03000 0.07100
Ca4 0.61670 0.61670 0.19170 0.24000 0.08000
Wat1 0.50000 0.50000 0.00000 0.85000 0.07000
Wat2 0.26640 0.26640 0.53700 0.63000 0.19000
Wat3 0.23370 0.38930 0.51160 0.46000 0.08000
Wat4 0.37440 -0.37440 0.50000 0.43000 0.07000
Wat5 0.58220 0.58220 0.49720 0.31000 0.08000
Wat6 0.24370 0.24370 0.24370 0.93000 0.07000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012861