data_global
_chemical_name_mineral 'Jadeite'
loop_
_publ_author_name
'Tribaudino M'
'Mantovani L'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 78 
_journal_year 2014
_journal_page_first 311
_journal_page_last 324
_publ_section_title
;
 Thermal expansion in C2/c pyroxenes: a review and new high-temperature structural
 data for a pyroxene of composition (Na0.53Ca0.47)(Al0.53Fe0.47)Si2O6 (Jd53Hd47)
 Note: T = 700 C
;
_database_code_amcsd 0020440
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Na.53 Ca.47) (Al.53 Fe.47) Si2 O6'
_cell_length_a 9.653
_cell_length_b 8.858
_cell_length_c 5.288
_cell_angle_alpha 90
_cell_angle_beta 106.76
_cell_angle_gamma 90
_cell_volume 432.950
_exptl_crystal_density_diffrn      3.432
_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
Na   0.00000   0.30030   0.25000   0.53000   0.03570
Ca   0.00000   0.30030   0.25000   0.47000   0.03570
Al   0.00000   0.90350   0.25000   0.53000   0.01990
Fe   0.00000   0.90350   0.25000   0.47000   0.01990
Si   0.28846   0.09180   0.22840   1.00000   0.01510
O1   0.11340   0.08010   0.13490   1.00000   0.02500
O2   0.36000   0.25390   0.30410   1.00000   0.02800
O3   0.35100   0.01130   0.00090   1.00000   0.02060
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
Na 0.04630 0.02650 0.02670 0.00000 -0.00150 0.00000
Ca 0.04630 0.02650 0.02670 0.00000 -0.00150 0.00000
Al 0.01890 0.02180 0.01860 0.00000 0.00490 0.00000
Fe 0.01890 0.02180 0.01860 0.00000 0.00490 0.00000
Si 0.01690 0.01570 0.01320 0.00150 0.00510 0.00040
O1 0.01400 0.03300 0.02500 -0.00200 0.00200 -0.00500
O2 0.03200 0.02300 0.02700 -0.00500 0.00500 -0.00430
O3 0.02000 0.02500 0.01590 0.00380 0.00360 -0.00620