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 = 600 C ; _database_code_amcsd 0000423 _chemical_formula_sum 'Mg.636 Fe1.332 Ca.032 Si2 O6' _cell_length_a 9.762 _cell_length_b 9.046 _cell_length_c 5.268 _cell_angle_alpha 90 _cell_angle_beta 109.16 _cell_angle_gamma 90 _cell_volume 439.432 _exptl_crystal_density_diffrn 3.677 _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 Mg1 0.24990 0.65200 0.23330 0.50700 0.02318 Fe1 0.24990 0.65200 0.23330 0.49300 0.02318 Fe2 0.25340 0.01410 0.22960 0.83900 0.02736 Mg2 0.25340 0.01410 0.22960 0.12900 0.02736 Ca2 0.25340 0.01410 0.22960 0.03200 0.02736 SiA 0.04350 0.34050 0.28330 1.00000 0.01330 SiB 0.55030 0.83590 0.24440 1.00000 0.02102 O1A 0.86810 0.34310 0.16560 1.00000 0.01646 O2A 0.12710 0.49180 0.33940 1.00000 0.02406 O3A 0.09970 0.26230 0.58010 1.00000 0.02533 O1B 0.37830 0.83250 0.13610 1.00000 0.02406 O2B 0.62900 0.98250 0.37990 1.00000 0.02406 O3B 0.60200 0.71160 0.49370 1.00000 0.02913 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 Mg1 0.02449 0.02073 0.02205 -0.01302 0.00446 0.00180 Fe1 0.02449 0.02073 0.02205 -0.01302 0.00446 0.00180 Fe2 0.03320 0.02263 0.02299 -0.00621 0.00511 -0.00050 Mg2 0.03320 0.02263 0.02299 -0.00621 0.00511 -0.00050 Ca2 0.03320 0.02263 0.02299 -0.00621 0.00511 -0.00050 SiA 0.01316 0.00861 0.01672 -0.00617 0.00328 0.00123 SiB 0.01965 0.03146 0.01409 0.00647 0.00893 -0.00805 O1A 0.02424 0.01351 0.01769 -0.00866 0.01274 0.00436 O2A 0.01863 0.01769 0.03629 0.00258 0.00772 -0.01993 O3A 0.01313 0.04168 0.02389 -0.00934 0.00749 -0.01314 O1B 0.01472 0.02403 0.03102 0.00511 0.00551 -0.00328 O2B 0.03498 0.01134 0.03643 -0.00790 0.02464 -0.00034 O3B 0.02742 0.04477 0.02626 0.01707 0.02046 0.00164