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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000347.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_9000347
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 = 300 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                 110.05
_cell_angle_gamma                90
_cell_length_a                   9.468
_cell_length_b                   8.412
_cell_length_c                   5.224
_cell_volume                     390.848
_diffrn_ambient_temperature      573.15
_exptl_crystal_density_diffrn    3.162
_cod_original_formula_sum        'Si2 Al Li O6'
_cod_database_code               9000347
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 0.00628 0.00813 0.00549 -0.00103 0.00195 -0.00025
Al1 0.00714 0.00774 0.00657 0.00000 0.00224 0.00000
Li2 0.02905 0.02756 0.02557 0.00000 0.00769 0.00000
O1 0.00649 0.01094 0.00739 -0.00049 0.00166 0.00061
O2 0.01440 0.01023 0.01655 -0.00501 0.00684 -0.00220
O3 0.00981 0.02025 0.00964 0.00043 0.00284 -0.00562
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.29430 0.09320 0.25470
Al1 0.00000 0.90590 0.25000
Li2 0.00000 0.27580 0.25000
O1 0.11010 0.08190 0.13970
O2 0.36490 0.26620 0.30120
O3 0.35650 0.98860 0.05460