data_global
_chemical_name_mineral 'Jadeite'
loop_
_publ_author_name
'Nestola F'
'Tribaudino M'
'Ballaran T B'
'Liebske C'
'Bruno M'
_journal_name_full 'American Mineralogist'
_journal_volume 92 
_journal_year 2007
_journal_page_first 1492
_journal_page_last 1501
_publ_section_title
;
 The crystal structures of pyroxenes along the jadeite - hedenbergite and
 jadeite - aegirine joins
 Sample: Jd74Ae26
;
_database_code_amcsd 0004446
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na (Al.74 Fe.26) Si2 O6'
_cell_length_a 9.4781
_cell_length_b 8.6180
_cell_length_c 5.2449
_cell_angle_alpha 90
_cell_angle_beta 107.570
_cell_angle_gamma 90
_cell_volume 408.429
_exptl_crystal_density_diffrn      3.409
_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
NaM2   0.00000   0.30029   0.25000   1.00000   0.01140
AlM1   0.00000   0.90369   0.25000   0.74000   0.00494
Fe3+M1   0.00000   0.90369   0.25000   0.26000   0.00494
SiT   0.29055   0.09232   0.22978   1.00000   0.00443
O1   0.11032   0.07663   0.13030   1.00000   0.00630
O2   0.36029   0.26139   0.29520   1.00000   0.00780
O3   0.35324   0.00755   0.00750   1.00000   0.00680
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 0.01430 0.00760 0.00940 0.00000 -0.00080 0.00000
AlM1 0.00500 0.00470 0.00500 0.00000 0.00120 0.00000
Fe3+M1 0.00500 0.00470 0.00500 0.00000 0.00120 0.00000
SiT 0.00420 0.00460 0.00450 -0.00024 0.00125 -0.00023
O1 0.00460 0.00690 0.00700 0.00010 0.00140 -0.00010
O2 0.00940 0.00520 0.00850 -0.00190 0.00270 -0.00070
O3 0.00620 0.00850 0.00570 0.00010 0.00190 -0.00210