#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001797.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_9001797
loop_
_publ_author_name
'Palmer, D. C.'
'Dove, M. T.'
'Ibberson, R. M.'
'Powell, B. M.'
_publ_section_title
;
 Structural behavior, crystal chemistry and phase transitions in substituted
 leucites: High-resolution neutron powder diffraction studies
 Sample: Expt. no. 2828, T = 298 K, CsAlSi2O6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              16
_journal_page_last               29
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'Al Cs O6 Si2'
_chemical_name_mineral           Leucite
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.6524
_cell_length_b                   13.6524
_cell_length_c                   13.7216
_cell_formula_units_Z            16
_cell_volume                     2557.542
_database_code_amcsd             0001853
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.242
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Cs (Si2 Al) O6'
_cod_database_code               9001797
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
3/4+y,1/4-x,1/4-z
1/4+y,3/4-x,3/4-z
3/4-y,1/4+x,1/4+z
1/4-y,3/4+x,3/4+z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
3/4-y,3/4+x,3/4-z
1/4-y,1/4+x,1/4-z
3/4+y,3/4-x,3/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Cs 0.37010 0.36980 0.12380 1.00000 0.03331
Si1 0.08010 0.38320 0.16250 0.66667 0.00912
Si2 0.16670 0.59580 0.12340 0.66667 0.00545
Si3 0.38520 0.65550 0.08500 0.66667 0.01634
Al1 0.08010 0.38320 0.16250 0.33333 0.00912
Al2 0.16670 0.59580 0.12340 0.33333 0.00545
Al3 0.38520 0.65550 0.08500 0.33333 0.01634
O1 0.13470 0.28830 0.10840 1.00000 0.02558
O2 0.12890 0.48140 0.11600 1.00000 0.03027
O3 0.11830 0.65020 0.22040 1.00000 0.02837
O4 0.12740 0.65770 0.03000 1.00000 0.03255
O5 0.28740 0.59230 0.12930 1.00000 0.02938
O6 0.47640 0.61600 0.15400 1.00000 0.03179
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001853
