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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/9/00/01/9000143.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_9000143
loop_
_publ_author_name
'Prewitt, C. T.'
'Burnham, C. W.'
_publ_section_title
;
 The crystal structure of jadeite, NaAlSi2O6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              956
_journal_page_last               975
_journal_volume                  51
_journal_year                    1966
_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                 107.58
_cell_angle_gamma                90
_cell_length_a                   9.418
_cell_length_b                   8.562
_cell_length_c                   5.219
_cell_volume                     401.189
_database_code_amcsd             0000147
_exptl_crystal_density_diffrn    3.347
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9000143
loop_
_space_group_symop_operation_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
Na 0.01429 0.00966 0.00928 0.00000 -0.00045 0.00000
Al 0.00531 0.00557 0.00439 0.00000 0.00113 0.00000
Si 0.00449 0.00631 0.00451 0.00000 0.00136 -0.00022
O1 0.00163 0.00743 0.00401 -0.00156 0.00000 -0.00151
O2 0.00408 0.00743 0.00589 -0.00156 0.00000 0.00043
O3 0.00531 0.00817 0.00514 -0.00117 0.00204 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na 0.00000 0.30090 0.25000
Al 0.00000 0.09400 0.75000
Si 0.29060 0.09340 0.22770
O1 0.10900 0.07630 0.12750
O2 0.36080 0.26300 0.29290
O3 0.35330 0.00700 0.00580