data_global
_chemical_name_mineral 'Aegirine'
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: Jd35Ae65
;
_database_code_amcsd 0004447
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na (Al.35 Fe.65) Si2 O6'
_cell_length_a 9.5663
_cell_length_b 8.7040
_cell_length_c 5.2733
_cell_angle_alpha 90
_cell_angle_beta 107.600
_cell_angle_gamma 90
_cell_volume 418.529
_exptl_crystal_density_diffrn      3.506
_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   0.29844   0.25000   1.00000   0.01180
AlM1   0.00000   0.90134   0.25000   0.35000   0.00542
Fe3+M1   0.00000   0.90134   0.25000   0.65000   0.00542
SiT   0.29075   0.09083   0.23362   1.00000   0.00500
O1   0.11233   0.07785   0.13450   1.00000   0.00780
O2   0.35929   0.25862   0.29920   1.00000   0.00960
O3   0.35289   0.00802   0.01110   1.00000   0.00780
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 0.01400 0.00950 0.00860 0.00000 -0.00140 0.00000
AlM1 0.00530 0.00530 0.00540 0.00000 0.00117 0.00000
Fe3+M1 0.00530 0.00530 0.00540 0.00000 0.00117 0.00000
SiT 0.00460 0.00530 0.00510 -0.00007 0.00150 -0.00021
O1 0.00520 0.00860 0.00940 0.00060 0.00180 -0.00020
O2 0.01180 0.00610 0.01090 -0.00200 0.00330 -0.00100
O3 0.00650 0.01040 0.00640 0.00080 0.00180 -0.00210