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 = 3.947 GPa ; _database_code_amcsd 0004560 _chemical_formula_sum 'Fe.967 Mg.923 Ca.01 Mn.016 Al.236 Si1.848 O6' _cell_length_a 18.1427 _cell_length_b 8.7460 _cell_length_c 5.1716 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 820.609 _exptl_crystal_density_diffrn 3.755 _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 0.37963 0.47920 0.35680 0.81800 0.01000 MgM2 0.37963 0.47920 0.35680 0.15600 0.01000 CaM2 0.37963 0.47920 0.35680 0.01000 0.01000 MnM2 0.37963 0.47920 0.35680 0.01600 0.01000 Fe2+M1 0.37582 0.65590 0.86440 0.08100 0.00990 MgM1 0.37582 0.65590 0.86440 0.76700 0.00990 AlM1 0.37582 0.65590 0.86440 0.08400 0.00990 Fe3+M1 0.37582 0.65590 0.86440 0.06800 0.00990 SiTA 0.27112 0.34180 0.04030 1.00000 0.00610 SiTB 0.47292 0.33670 0.80480 0.84800 0.00640 AlTB 0.47292 0.33670 0.80480 0.15200 0.00640 O1A 0.18250 0.33730 0.03380 1.00000 0.00900 O2A 0.30990 0.50530 0.04230 1.00000 0.01100 O3A 0.30270 0.23300 -0.18800 1.00000 0.00800 O1B 0.56250 0.33510 0.80690 1.00000 0.00800 O2B 0.43400 0.48790 0.69160 1.00000 0.01100 O3B 0.44530 0.30580 0.10770 1.00000 0.00900