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 = 400 C ; _database_code_amcsd 0000422 _chemical_formula_sum 'Mg.636 Fe1.332 Ca.032 Si2 O6' _cell_length_a 9.720 _cell_length_b 9.027 _cell_length_c 5.248 _cell_angle_alpha 90 _cell_angle_beta 100.88 _cell_angle_gamma 90 _cell_volume 452.195 _exptl_crystal_density_diffrn 3.574 _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 0.25010 0.65290 0.22970 0.52200 0.01355 Fe1 0.25010 0.65290 0.22970 0.47800 0.01355 Fe2 0.25530 0.01460 0.22630 0.85400 0.01849 Mg2 0.25530 0.01460 0.22630 0.11400 0.01849 Ca2 0.25530 0.01460 0.22630 0.03200 0.01849 SiA 0.04420 0.33910 0.28450 1.00000 0.01127 SiB 0.55120 0.83640 0.24320 1.00000 0.01216 O1A 0.86910 0.33880 0.17480 1.00000 0.01393 O2A 0.12480 0.49260 0.34290 1.00000 0.01646 O3A 0.10190 0.26360 0.58110 1.00000 0.01520 O1B 0.37530 0.83780 0.13450 1.00000 0.01267 O2B 0.63270 0.98270 0.38120 1.00000 0.02280 O3B 0.60230 0.70810 0.48280 1.00000 0.01013 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 0.01681 0.01248 0.01610 0.00659 0.00830 0.00394 Fe1 0.01681 0.01248 0.01610 0.00659 0.00830 0.00394 Fe2 0.02246 0.01797 0.01650 0.00244 0.00409 -0.00061 Mg2 0.02246 0.01797 0.01650 0.00244 0.00409 -0.00061 Ca2 0.02246 0.01797 0.01650 0.00244 0.00409 -0.00061 SiA 0.01098 0.01497 0.01064 0.00048 0.00533 0.00071 SiB 0.01788 0.01114 0.01147 -0.00437 0.00725 -0.00141 O1A 0.02132 0.01240 0.01041 0.00615 0.00419 0.00422 O2A 0.02289 0.00781 0.02289 0.00144 0.01044 -0.00716 O3A 0.01533 0.01252 0.02245 -0.00026 0.00905 -0.00535 O1B 0.01707 0.01507 0.00907 -0.01083 0.00464 -0.00203 O2B 0.02205 0.03241 0.01635 -0.00467 0.00670 0.00973 O3B 0.03454 0.01101 0.01721 0.00432 0.01916 0.00047