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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000346.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_9000346
loop_
_publ_author_name
'Cameron, M.'
'Sueno, S.'
'Prewitt, C. T.'
'Papike, J. J.'
_publ_section_title
;High-temperature crystal chemistry of acmite, diopside, hedenbergite,
 jadeite, spodumene, and ureyite T = 24 C pyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              594
_journal_page_last               618
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Al Li O6 Si2'
_chemical_name_mineral           Spodumene
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.15
_cell_angle_gamma                90
_cell_length_a                   9.463
_cell_length_b                   8.392
_cell_length_c                   5.218
_cell_volume                     389.017
_diffrn_ambient_temperature      297.15
_exptl_crystal_density_diffrn    3.177
_[local]_cod_chemical_formula_sum_orig 'Si2 Al Li O6'
_cod_database_code               9000346
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-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
Si 0.00167 0.00210 0.00180 -0.00068 0.00066 -0.00019
Al1 0.00215 0.00260 0.00170 0.00000 0.00049 0.00000
Li2 0.01214 0.01440 0.01651 0.00000 0.00446 0.00000
O1 0.00256 0.00389 0.00216 -0.00036 0.00015 0.00002
O2 0.00554 0.00426 0.00771 -0.00249 0.00339 -0.00061
O3 0.00387 0.00858 0.00278 0.00092 0.00056 -0.00247
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.29410 0.09350 0.25600
Al1 0.00000 0.90660 0.25000
Li2 0.00000 0.27520 0.25000
O1 0.10990 0.08230 0.14020
O2 0.36460 0.26730 0.30090
O3 0.35650 0.98710 0.05780