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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/9/00/03/9000342.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_9000342
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 Na O6 Si2'
_chemical_name_mineral           Jadeite
_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                 107.56
_cell_angle_gamma                90
_cell_length_a                   9.423
_cell_length_b                   8.564
_cell_length_c                   5.223
_cell_volume                     401.848
_diffrn_ambient_temperature      297.15
_exptl_crystal_density_diffrn    3.341
_cod_original_formula_sum        'Si2 Al Na O6'
_cod_database_code               9000342
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 0.00552 0.00476 0.00242 -0.00047 0.00061 -0.00017
Al1 0.00605 0.00461 0.00301 0.00000 0.00086 0.00000
Na2 0.01734 0.00940 0.00999 0.00000 0.00029 0.00000
O1 0.00523 0.00695 0.00427 -0.00012 0.00057 -0.00015
O2 0.00985 0.00620 0.00676 -0.00160 0.00175 -0.00065
O3 0.00810 0.00888 0.00358 0.00008 0.00111 -0.00115
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.29060 0.09330 0.22770
Al1 0.00000 0.90580 0.25000
Na2 0.00000 0.30050 0.25000
O1 0.10920 0.07600 0.12850
O2 0.36110 0.26330 0.29320
O3 0.35370 0.00720 0.00600