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: Jd53Hd47
;
_database_code_amcsd 0004449
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Na.53 Ca.47) Fe.51 Al.52 Si2 O6'
_cell_length_a 9.6031
_cell_length_b 8.7735
_cell_length_c 5.2656
_cell_angle_alpha 90
_cell_angle_beta 106.725
_cell_angle_gamma 90
_cell_volume 424.874
_exptl_crystal_density_diffrn      3.528
_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   0.30094   0.25000   0.53000   0.01240
CaM2   0.00000   0.30094   0.25000   0.47000   0.01240
FeM2*   0.00000   0.25700   0.25000   0.03000   0.00700
AlM1   0.00000   0.90504   0.25000   0.52000   0.00740
Fe2+M1   0.00000   0.90504   0.25000   0.48000   0.00740
SiT   0.28845   0.09209   0.22982   1.00000   0.00660
O1   0.11260   0.08080   0.13660   1.00000   0.01430
O2   0.36000   0.25540   0.30790   1.00000   0.01310
O3   0.35180   0.01330   0.00130   1.00000   0.00980
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 0.01650 0.00930 0.00900 0.00000 -0.00010 0.00000
CaM2 0.01650 0.00930 0.00900 0.00000 -0.00010 0.00000
AlM1 0.00750 0.00800 0.00650 0.00000 0.00190 0.00000
Fe2+M1 0.00750 0.00800 0.00650 0.00000 0.00190 0.00000
SiT 0.00680 0.00770 0.00560 0.00030 0.00250 -0.00110
O1 0.00690 0.01910 0.01680 0.00240 0.00300 -0.00460
O2 0.01900 0.00950 0.01020 -0.00040 0.00320 -0.00120
O3 0.00900 0.01280 0.00800 0.00100 0.00330 -0.00220