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 = 700 C ; _database_code_amcsd 0000424 _chemical_formula_sum 'Mg.636 Fe1.333 Ca.032 Si2 O6' _cell_length_a 9.794 _cell_length_b 9.057 _cell_length_c 5.279 _cell_angle_alpha 90 _cell_angle_beta 109.35 _cell_angle_gamma 90 _cell_volume 441.818 _exptl_crystal_density_diffrn 3.658 _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 0.24660 0.65220 0.23190 0.52400 0.01938 Fe1 0.24660 0.65220 0.23190 0.47600 0.01938 Fe2 0.25390 0.01420 0.23260 0.85700 0.02989 Mg2 0.25390 0.01420 0.23260 0.11200 0.02989 Ca2 0.25390 0.01420 0.23260 0.03200 0.02989 SiA 0.04310 0.34790 0.27830 1.00000 0.01596 SiB 0.55140 0.82800 0.25200 1.00000 0.01824 O1A 0.86240 0.33260 0.15670 1.00000 0.01900 O2A 0.12410 0.49160 0.34290 1.00000 0.02026 O3A 0.10350 0.26310 0.56660 1.00000 0.02406 O1B 0.38280 0.84060 0.14570 1.00000 0.02913 O2B 0.63250 0.98410 0.37950 1.00000 0.02533 O3B 0.60010 0.71290 0.50480 1.00000 0.02786 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 0.02191 0.01675 0.02007 -0.00746 0.00569 0.00368 Fe1 0.02191 0.01675 0.02007 -0.00746 0.00569 0.00368 Fe2 0.03179 0.03126 0.02465 0.01480 0.00492 0.01394 Mg2 0.03179 0.03126 0.02465 0.01480 0.00492 0.01394 Ca2 0.03179 0.03126 0.02465 0.01480 0.00492 0.01394 SiB 0.03286 0.03411 0.03145 -0.02035 0.02467 -0.01956 O3A 0.02735 0.01203 0.03445 -0.00178 0.02385 0.00254 O3B 0.01091 0.04009 0.02960 0.00835 0.00520 -0.01872