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 0000147
_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
_cell_angle_beta 107.58
_cell_angle_gamma 90
_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   0.00000   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
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