data_9010373
loop_
_publ_author_name
'McCarthy A C'
'Downs, R. T.'
'Thompson, R. M.'
_publ_section_title
;
 Compressibility trends of the clinopyroxenes, and in-situ high-pressure
 single-crystal X-ray diffraction study of jadeite
 Locality: Clear Creek, San Benito County, California
 Sample: Room Conditions, P = 0.0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              198
_journal_page_last               209
_journal_volume                  93
_journal_year                    2008
_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                 107.578
_cell_angle_gamma                90
_cell_length_a                   9.4242
_cell_length_b                   8.5657
_cell_length_c                   5.2242
_cell_volume                     402.031
_[local]_cod_data_source_file    04502.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Na Al Si2 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
_atom_site_U_iso_or_equiv
NaM2 0.00000 0.30060 0.25000 0.01653
AlM1 0.00000 0.90601 0.25000 0.00945
Si 0.29063 0.09334 0.22786 0.00928
O1 0.10930 0.07590 0.12800 0.01044
O2 0.36110 0.26340 0.29290 0.01235
O3 0.35370 0.00710 0.00570 0.01184
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
NaM2 0.01766 0.01557 0.01370 0.00000 0.00077 0.00000
AlM1 0.00806 0.01204 0.00800 0.00000 0.00206 0.00000
Si 0.00773 0.01189 0.00804 -0.00027 0.00213 -0.00011
O1 0.00846 0.01386 0.00870 -0.00023 0.00211 0.00030
O2 0.01161 0.01390 0.01167 -0.00144 0.00372 -0.00067
O3 0.01018 0.01543 0.00979 0.00012 0.00281 -0.00136
