data_global
_chemical_name_mineral 'Jadeite'
loop_
_publ_author_name
'Nestola F'
'Ballaran T B'
'Liebske C'
'Thompson R'
'Downs R T'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 1005
_journal_page_last 1013
_publ_section_title
;
 The effect of the hedenbergitic substitution on the compressibility
 of jadeite
 Sample: Jd53Hd47, P = 0 GPa
;
_database_code_amcsd 0004608
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Na.53 Ca.47) (Al.52 Fe.48) 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      3.502
_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   0.30080   0.25000   0.53000   0.01330
CaM2   0.00000   0.30080   0.25000   0.47000   0.01330
AlM1   0.00000   0.90500   0.25000   0.52000   0.00790
Fe2+M1   0.00000   0.90500   0.25000   0.48000   0.00790
SiT   0.28830   0.09220   0.22980   1.00000   0.00780
O1   0.11220   0.08020   0.13650   1.00000   0.01890
O2   0.35930   0.25560   0.30880   1.00000   0.01120
O3   0.35250   0.01280   1.00110   1.00000   0.01130