data_global
_chemical_name_mineral 'Jadeite'
loop_
_publ_author_name
'Prewitt C T'
'Burnham C W'
_journal_name_full 'American Mineralogist'
_journal_volume 51
_journal_year 1966
_journal_page_first 956
_journal_page_last 975
_publ_section_title
;
 The crystal structure of jadeite, NaAlSi2O6
;
_database_code_amcsd 147
_chemical_formula_sum 'Na Al Si2 O6'
_cell_length_a 9.418
_cell_length_b 8.562
_cell_length_c 5.219
_cell_angle_alpha 90.0
_cell_angle_beta 107.58
_cell_angle_gamma 90.0
_cell_volume 401.189
_exptl_crystal_density_diffrn  3.347
_symmetry_space_group_name_H-M 'C 1 2/c 1'
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
Na   0.0  0.3009  0.25
Al   0.0  0.094  0.75
Si   0.2906  0.0934  0.2277
O1   0.109  0.0763  0.1275
O2   0.3608  0.263  0.2929
O3   0.3533  0.007  0.0058
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  0.0  -0.00045  0.0
Al   0.00531  0.00557  0.00439  0.0  0.00113  0.0
Si   0.00449  0.00631  0.00451  0.0  0.00136  -0.00022
O1   0.00163  0.00743  0.00401  -0.00156  0.0  -0.00151
O2   0.00408  0.00743  0.00589  -0.00156  0.0  0.00043
O3   0.00531  0.00817  0.00514  -0.00117  0.00204  0.0