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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002381.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_9002381
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=.50,
 Li.5Al.5Si1.5O4, beta quartz structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              971
_journal_page_last               979
_journal_volume                  85
_journal_year                    2000
_chemical_formula_structural     Li.5Al.5Si1.5O4
_chemical_formula_sum            'Al0.25 Li0.25 O2 Si0.75'
_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                   5.1609
_cell_length_b                   5.1609
_cell_length_c                   5.4574
_cell_volume                     125.883
_database_code_amcsd             0002465
_exptl_crystal_density_diffrn    2.435
_cod_original_formula_sum        'Li.25 (Si.75 Al.25) O2'
_cod_database_code               9002381
_amcsd_formula_title             Li.5Al.5Si1.5O4
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_occupancy
_atom_site_U_iso_or_equiv
Li 0.00000 0.00000 0.00000 0.25000 0.04400
Si 0.50000 0.00000 0.00000 0.75000 0.01690
Al 0.50000 0.00000 0.00000 0.25000 0.01690
O 0.20520 0.41040 0.50000 1.00000 0.03120