data_global _chemical_name_mineral 'Jadeite' 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: Jd100Ae0 ; _database_code_amcsd 0004445 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na Al Si2 O6' _cell_length_a 9.4278 _cell_length_b 8.5651 _cell_length_c 5.2262 _cell_angle_alpha 90 _cell_angle_beta 107.624 _cell_angle_gamma 90 _cell_volume 402.208 _exptl_crystal_density_diffrn 3.338 _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 NaM2 0.00000 0.30020 0.25000 0.01080 AlM1 0.00000 0.90604 0.25000 0.00430 SiT 0.29072 0.09342 0.22822 0.00383 O1 0.10920 0.07600 0.12840 0.00490 O2 0.36100 0.26340 0.29350 0.00700 O3 0.35360 0.00710 0.00670 0.00650 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 0.01460 0.00750 0.00900 0.00000 -0.00060 0.00000 AlM1 0.00480 0.00440 0.00420 0.00000 0.00120 0.00000 SiT 0.00390 0.00400 0.00410 -0.00030 0.00100 -0.00040 O1 0.00430 0.00530 0.00540 -0.00040 0.00090 -0.00030 O2 0.00760 0.00520 0.00840 -0.00200 0.00220 -0.00040 O3 0.00590 0.00830 0.00590 0.00060 0.00130 -0.00250