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 = 6.09 GPa
;
_database_code_amcsd 0004610
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Na.53 Ca.47) (Al.52 Fe.48) Si2 O6'
_cell_length_a 9.4632
_cell_length_b 8.6170
_cell_length_c 5.1857
_cell_angle_alpha 90
_cell_angle_beta 106.097
_cell_angle_gamma 90
_cell_volume 406.286
_exptl_crystal_density_diffrn      3.662
_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   0.30460   0.25000   0.53000   0.01200
CaM2   0.00000   0.30460   0.25000   0.47000   0.01200
AlM1   0.00000   0.90660   0.25000   0.52000   0.00680
Fe2+M1   0.00000   0.90660   0.25000   0.48000   0.00680
SiT   0.28880   0.09280   0.23000   1.00000   0.00740
O1   0.11250   0.08250   0.13660   1.00000   0.01400
O2   0.35880   0.25890   0.31240   1.00000   0.01200
O3   0.35440   0.01880   0.99670   1.00000   0.01100