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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002378.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_9002378
loop_
_publ_author_name
'Xu, H.'
'Heaney, P. J.'
'Beall, G. H.'
_publ_section_title
;Phase transitions induced by solid solution in stuffed derivatives of quartz:
 A powder synchrotron XRD study of the LiAlSiO4-SiO2 join Sample: x=0, ordered
 LiAlSiO4, beta eucryptite structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              971
_journal_page_last               979
_journal_volume                  85
_journal_year                    2000
_chemical_formula_structural     LiAlSiO4
_chemical_formula_sum            'Al Li O4 Si'
_space_group_IT_number           180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.49710
_cell_length_b                   10.49710
_cell_length_c                   11.19513
_cell_formula_units_Z            12
_cell_volume                     1068.313
_database_code_amcsd             0002462
_exptl_crystal_density_diffrn    2.350
_cod_original_formula_sum        'Li Si Al O4'
_cod_database_code               9002378
_amcsd_formula_title             LiAlSiO4
loop_
_space_group_symop_operation_xyz
x,y,z
x,x-y,1/3-z
x-y,x,1/3+z
y,x,2/3-z
-y,x-y,2/3+z
-x+y,y,-z
-x,-y,z
-x,-x+y,1/3-z
-x+y,-x,1/3+z
-y,-x,2/3-z
y,-x+y,2/3+z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li1 0.00000 0.00000 0.50000 0.02000
Li2 0.50000 0.00000 0.00000 0.02000
Li3 0.50000 0.00000 0.32760 0.02000
Si1 0.24770 0.00000 0.00000 0.00520
Si2 0.24710 0.49420 0.00000 0.00520
Al1 0.25040 0.00000 0.50000 0.00520
Al2 0.25060 0.50120 0.50000 0.00520
O1 0.11170 0.19900 0.24150 0.01070
O2 0.09720 0.69890 0.25900 0.01070
O3 0.59710 0.70480 0.26430 0.01070
O4 0.60760 0.20090 0.24860 0.01070
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002462
