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: Jd0Hd100 at P = 3.80 GPa
;
_database_code_amcsd 0004601
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Fe Si2 O6'
_cell_length_a 9.7553
_cell_length_b 8.8998
_cell_length_c 5.1923
_cell_angle_alpha 90
_cell_angle_beta 104.290
_cell_angle_gamma 90
_cell_volume 436.848
_exptl_crystal_density_diffrn      3.772
_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_U_iso_or_equiv
CaM2   0.00000   0.30210   0.25000   0.00960
Fe2+M1   0.00000   0.90860   0.25000   0.00860
SiT   0.28780   0.09360   0.23140   0.00610
O1   0.12010   0.09110   0.15220   0.00920
O2   0.36210   0.24960   0.32620   0.01300
O3   0.35190   0.02260   0.98850   0.01000