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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000345
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 = 800 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 Na O6 Si2'
_chemical_name_mineral           Jadeite
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.59
_cell_angle_gamma                90
_cell_length_a                   9.483
_cell_length_b                   8.63
_cell_length_c                   5.249
_cell_volume                     409.484
_diffrn_ambient_temperature      1073.15
_[local]_cod_chemical_formula_sum_orig 'Si2 Al Na O6'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.29020 0.09260 0.22580
Al1 0.00000 0.90390 0.25000
Na2 0.00000 0.30080 0.25000
O1 0.10980 0.07510 0.12740
O2 0.36140 0.26110 0.28940
O3 0.35200 0.00620 0.00480
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 0.01329 0.01317 0.00875 -0.00130 0.00252 -0.00085
Al1 0.01639 0.01441 0.01012 0.00000 0.00190 0.00000
Na2 0.05373 0.02724 0.02499 0.00000 -0.00362 0.00000
O1 0.01412 0.01909 0.01239 -0.00063 0.00202 0.00131
O2 0.02658 0.01517 0.02116 -0.00605 0.00493 -0.00107
O3 0.02028 0.02494 0.01261 0.00138 0.00522 -0.00547
_cod_database_code 9000345