data_global _chemical_name_mineral 'Hedenbergite' 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: Jd24Hde76 ; _database_code_amcsd 0004450 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Na.24 Ca.76) (Al.24 Fe.76) Si2 O6' _cell_length_a 9.7340 _cell_length_b 8.9103 _cell_length_c 5.2682 _cell_angle_alpha 90 _cell_angle_beta 105.904 _cell_angle_gamma 90 _cell_volume 439.436 _exptl_crystal_density_diffrn 3.583 _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 0.30061 0.25000 0.24000 0.01140 CaM2 0.00000 0.30061 0.25000 0.76000 0.01140 AlM1 0.00000 0.90603 0.25000 0.24000 0.00750 Fe2+M1 0.00000 0.90603 0.25000 0.76000 0.00750 SiT 0.28782 0.09199 0.23170 1.00000 0.00690 O1 0.11650 0.08530 0.14510 1.00000 0.01420 O2 0.36090 0.25100 0.31660 1.00000 0.01360 O3 0.35100 0.01600 -0.00160 1.00000 0.00990 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 0.01370 0.00900 0.00920 0.00000 -0.00050 0.00000 CaM2 0.01370 0.00900 0.00920 0.00000 -0.00050 0.00000 AlM1 0.00740 0.00730 0.00710 0.00000 0.00090 0.00000 Fe2+M1 0.00740 0.00730 0.00710 0.00000 0.00090 0.00000 SiT 0.00640 0.00820 0.00600 0.00020 0.00170 -0.00060 O1 0.00950 0.02030 0.01290 0.00160 0.00310 -0.00280 O2 0.02010 0.00910 0.01120 -0.00070 0.00350 -0.00060 O3 0.00940 0.01280 0.00760 0.00020 0.00260 -0.00270