data_global _chemical_name_mineral 'Clinohypersthene' loop_ _publ_author_name 'Smyth J R' _journal_name_full 'American Mineralogist' _journal_volume 59 _journal_year 1974 _journal_page_first 1069 _journal_page_last 1082 _publ_section_title ; The high temperature crystal chemistry of clinohypersthene T = 20 C ; _database_code_amcsd 0000420 _chemical_formula_sum 'Fe1.337 Mg.631 Ca.032 Si2 O6' _cell_length_a 9.691 _cell_length_b 8.993 _cell_length_c 5.231 _cell_angle_alpha 90 _cell_angle_beta 108.61 _cell_angle_gamma 90 _cell_volume 432.051 _exptl_crystal_density_diffrn 3.743 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+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 Fe1 0.25060 0.65390 0.22630 0.50300 0.00431 Mg1 0.25060 0.65390 0.22630 0.49700 0.00431 Fe2 0.25690 0.01540 0.22300 0.83400 0.00684 Mg2 0.25690 0.01540 0.22300 0.13400 0.00684 Ca2 0.25690 0.01540 0.22300 0.03200 0.00684 SiA 0.04390 0.33960 0.28940 1.00000 0.00317 SiB 0.55240 0.83550 0.23770 1.00000 0.00291 O1A 0.86790 0.33780 0.18120 1.00000 0.00494 O2A 0.12350 0.49760 0.33540 1.00000 0.00583 O3A 0.10390 0.27030 0.59290 1.00000 0.00621 O1B 0.37620 0.83630 0.13320 1.00000 0.00608 O2B 0.63130 0.98380 0.38220 1.00000 0.00747 O3B 0.60540 0.70070 0.47240 1.00000 0.00494 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 Fe1 0.00261 0.00334 0.00366 0.00059 0.00168 0.00072 Mg1 0.00261 0.00334 0.00366 0.00059 0.00168 0.00072 Fe2 0.00632 0.00747 0.00601 0.00096 0.00090 0.00020 Mg2 0.00632 0.00747 0.00601 0.00096 0.00090 0.00020 Ca2 0.00632 0.00747 0.00601 0.00096 0.00090 0.00020 SiA 0.00166 0.00395 0.00411 0.00008 0.00106 -0.00018 SiB 0.00157 0.00122 0.00398 0.00054 0.00037 -0.00151 O1A 0.00182 0.00662 0.00615 -0.00138 0.00051 0.00054 O2A 0.00444 0.00557 0.00889 -0.00339 0.00355 -0.00032 O3A 0.00511 0.00902 0.00548 -0.00167 0.00286 0.00160 O1B 0.00489 0.00473 0.00788 -0.00050 0.00090 0.00133 O2B 0.01020 0.00689 0.00632 -0.00054 0.00411 -0.00124 O3B 0.01211 0.00659 0.00622 0.00858 0.00683 0.00407