data_global _chemical_name_mineral 'Orthopyroxene' loop_ _publ_author_name 'Nestola F' 'Ballaran T B' 'Balic-Zunic T' 'Secco L' 'Dal Negro A' _journal_name_full 'American Mineralogist' _journal_volume 93 _journal_year 2008 _journal_page_first 644 _journal_page_last 652 _publ_section_title ; The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene Sample: P = 0 GPa, in air, same # of reflections as DAC crystal ; _database_code_amcsd 0004557 _chemical_formula_sum 'Fe.967 Mg.923 Ca.01 Mn.016 Al.236 Si1.848 O6' _cell_length_a 18.2889 _cell_length_b 8.8662 _cell_length_c 5.2175 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 846.034 _exptl_crystal_density_diffrn 3.643 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-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 Fe2+M2 0.37962 0.48150 0.36180 0.81800 0.00860 MgM2 0.37962 0.48150 0.36180 0.15600 0.00860 CaM2 0.37962 0.48150 0.36180 0.01000 0.00860 MnM2 0.37962 0.48150 0.36180 0.01600 0.00860 Fe2+M1 0.37582 0.65443 0.86913 0.08100 0.00660 MgM1 0.37582 0.65443 0.86913 0.76700 0.00660 AlM1 0.37582 0.65443 0.86913 0.08400 0.00660 Fe3+M1 0.37582 0.65443 0.86913 0.06800 0.00660 SiTA 0.27142 0.34110 0.04800 1.00000 0.00564 SiTB 0.47330 0.33660 0.80120 0.84800 0.00590 AlTB 0.47330 0.33660 0.80120 0.15200 0.00590 O1A 0.18320 0.33820 0.04050 1.00000 0.00790 O2A 0.31110 0.50140 0.05140 1.00000 0.00970 O3A 0.30210 0.23170 -0.17980 1.00000 0.00900 O1B 0.56310 0.33500 0.80330 1.00000 0.00870 O2B 0.43350 0.48510 0.69530 1.00000 0.00880 O3B 0.44660 0.30260 0.10440 1.00000 0.01140