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 = 200 C ; _database_code_amcsd 0000421 _chemical_formula_sum 'Mg.636 Fe1.332 Ca.032 Si2 O6' _cell_length_a 9.709 _cell_length_b 9.008 _cell_length_c 5.234 _cell_angle_alpha 90 _cell_angle_beta 108.80 _cell_angle_gamma 90 _cell_volume 433.337 _exptl_crystal_density_diffrn 3.729 _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 0.25020 0.65350 0.22780 0.52000 0.00950 Fe1 0.25020 0.65350 0.22780 0.48000 0.00950 Fe2 0.25660 0.01510 0.22510 0.85200 0.01317 Mg2 0.25660 0.01510 0.22510 0.11600 0.01317 Ca2 0.25660 0.01510 0.22510 0.03200 0.01317 SiA 0.04400 0.33950 0.28820 1.00000 0.00899 SiB 0.55190 0.83580 0.23930 1.00000 0.00874 O1A 0.86900 0.33910 0.17570 1.00000 0.01520 O2A 0.12570 0.49390 0.34160 1.00000 0.01140 O3A 0.10350 0.26600 0.58740 1.00000 0.01267 O1B 0.37520 0.83700 0.13450 1.00000 0.01267 O2B 0.63230 0.98090 0.38290 1.00000 0.01773 O3B 0.60450 0.70470 0.47580 1.00000 0.00760 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 0.00858 0.01410 0.00773 0.00080 0.00556 0.00185 Fe1 0.00858 0.01410 0.00773 0.00080 0.00556 0.00185 Fe2 0.01449 0.01564 0.01021 0.00176 0.00480 0.00070 Mg2 0.01449 0.01564 0.01021 0.00176 0.00480 0.00070 Ca2 0.01449 0.01564 0.01021 0.00176 0.00480 0.00070 SiA 0.00833 0.01098 0.00781 -0.00256 0.00305 -0.00090 SiB 0.00939 0.00886 0.00913 -0.00566 0.00484 -0.00231 O1A 0.01455 0.01641 0.01175 0.00046 0.00268 0.00427 O2A 0.00816 0.01290 0.01375 -0.00029 0.00646 -0.00088 O3A 0.00741 0.01679 0.01455 -0.00373 0.00420 -0.00488 O1B 0.01510 0.01565 0.00557 -0.00327 0.00321 -0.00167 O2B 0.01837 0.02140 0.01697 -0.00801 0.01357 -0.00120 O3B 0.00688 0.01147 0.00328 -0.00390 0.00044 -0.00188