#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/04/9010466.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_9010466
loop_
_publ_author_name
'Gatta, G. D.'
'Rotiroti, N.'
'Zanazzi, P. F.'
'Rieder, M.'
'Drabek, M.'
'Weiss, Z.'
'Klaska, R.'
_publ_section_title
;
 Synthesis and crystal structure of the feldspathoid CsAlSiO4: An
 open-framework silicate and potential nuclear waste disposal phase
;
_journal_name_full               'American Mineralogist'
_journal_page_first              988
_journal_page_last               995
_journal_paper_doi               10.2138/am.2008.2729
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_structural     CsAlSiO4
_chemical_formula_sum            'Al Cs O4 Si'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.414
_cell_length_b                   5.435
_cell_length_c                   8.875
_cell_formula_units_Z            4
_cell_volume                     454.090
_database_code_amcsd             0004598
_exptl_crystal_density_diffrn    3.686
_cod_original_formula_sum        'Cs Si Al O4'
_cod_database_code               9010466
_amcsd_formula_title             CsAlSiO4
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,1/2+z
1/2+x,1/2+y,1/2-z
-x,1/2+y,-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
Cs 0.01750 0.01460 0.01570 0.00140 0.00023 0.00001
Si 0.00560 0.00340 0.00520 -0.00210 -0.00050 0.00180
Al 0.00470 0.00230 0.00530 0.00060 -0.00030 -0.00080
O1 0.03200 0.01300 0.00350 0.00300 0.00170 0.00100
O2 0.01500 0.01200 0.00700 -0.00500 -0.00700 0.00300
O3 0.03400 0.01300 0.01200 -0.00300 0.00800 0.00300
O4 0.01000 0.03400 0.02800 0.00100 -0.00560 -0.00900
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cs 0.20052 0.50015 0.50043 0.01591
Si 0.08469 0.00040 0.19052 0.00470
Al 0.41511 -0.00360 0.31650 0.00410
O1 0.08770 -0.00470 0.01040 0.01610
O2 0.00240 -0.24130 0.25020 0.01100
O3 0.00400 0.24040 0.25510 0.02000
O4 0.24370 0.00340 0.25360 0.02410
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004598
