data_global _chemical_name_mineral 'Enstatite' loop_ _publ_author_name 'Nestola F' 'Tribaudino M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 15 _journal_year 2003 _journal_page_first 365 _journal_page_last 371 _publ_section_title ; The structure of Pbca orthopyroxenes along the join diopside-enstatite (CaMgSi2O6-Mg2Si2O6) Sample: D7E93 ; _database_code_amcsd 0006979 _chemical_formula_sum 'Ca.07 Mg1.93 Si2 O6' _cell_length_a 18.268 _cell_length_b 8.836 _cell_length_c 5.196 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 838.718 _exptl_crystal_density_diffrn 3.198 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-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 CaM2 0.37693 0.48464 0.36224 0.07000 0.01060 MgM2 0.37693 0.48464 0.36224 0.93000 0.01060 MgM1 0.37567 0.65402 0.86809 1.00000 0.00733 SiTA 0.27143 0.34156 0.04927 1.00000 0.00603 SiTB 0.47421 0.33784 0.79691 1.00000 0.00602 O1A 0.18336 0.33982 0.03620 1.00000 0.00714 O2A 0.31067 0.50190 0.04390 1.00000 0.00828 O3A 0.30277 0.22461 0.82850 1.00000 0.00919 O1B 0.56275 0.34024 0.79900 1.00000 0.00737 O2B 0.43344 0.48436 0.69200 1.00000 0.01017 O3B 0.44770 0.19840 0.59860 1.00000 0.00892 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 CaM2 0.00980 0.01400 0.00810 -0.00250 -0.00150 -0.00140 MgM2 0.00980 0.01400 0.00810 -0.00250 -0.00150 -0.00140 MgM1 0.00750 0.00790 0.00660 0.00000 -0.00060 0.00040 SiTA 0.00580 0.00620 0.00610 -0.00044 0.00063 -0.00026 SiTB 0.00570 0.00640 0.00590 0.00047 0.00005 0.00038 O1A 0.00540 0.00810 0.00800 0.00010 0.00050 -0.00030 O2A 0.00890 0.00690 0.00900 -0.00190 -0.00030 0.00120 O3A 0.00760 0.01130 0.00870 0.00020 0.00100 -0.00380 O1B 0.00570 0.00860 0.00770 -0.00010 -0.00020 0.00020 O2B 0.01120 0.00890 0.01040 0.00340 0.00130 0.00210 O3B 0.00810 0.01120 0.00740 -0.00080 0.00000 -0.00270