#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/33/9013380.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_9013380
loop_
_publ_author_name
'Knight, K. S.'
'Price, G. D.'
_publ_section_title
;Powder neutron-diffraction studies of clinopyroxenes. I. The crystal
 structure and thermoelastic properties of jadeite between 1.5 and 270 K
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1593
_journal_page_last               1622
_journal_paper_doi               10.3749/canmin.46.6.1593
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Hweka and Mamon mining district, Burma'
_chemical_formula_structural     NaAl(Si2O6)
_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                 107.5710
_cell_angle_gamma                90
_cell_length_a                   9.42310
_cell_length_b                   8.56490
_cell_length_c                   5.22337
_cell_formula_units_Z            4
_cell_volume                     401.898
_database_code_amcsd             0006271
_diffrn_ambient_temperature      268.3
_exptl_crystal_density_diffrn    3.341
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9013380
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.00000 0.30120 0.25000 0.01060
Al 0.00000 0.90650 0.25000 0.00340
Si 0.29090 0.09329 0.22760 0.00249
O1 0.10914 0.07591 0.12808 0.00478
O2 0.36073 0.26312 0.29288 0.00548
O3 0.35367 0.00747 0.00607 0.00499
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006271
