data_global _chemical_name_mineral 'Enstatite' loop_ _publ_author_name 'Nestola F' 'Gatta G D' 'Ballaran T B' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 809 _journal_page_last 815 _publ_section_title ; The effect of Ca substitution on the elastic and structural behavior of orthoenstatite Sample: P = 1.76 GPa ; _database_code_amcsd 0004154 _chemical_compound_source 'synthetic sample' _chemical_formula_sum 'Mg1.93 Ca.07 Si2 O6' _cell_length_a 18.201 _cell_length_b 8.768 _cell_length_c 5.154 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 822.508 _exptl_crystal_density_diffrn 3.261 _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 MgM2 0.37680 0.48290 0.35970 0.93000 0.01400 CaM2 0.37680 0.48290 0.35970 0.07000 0.01400 MgM1 0.37620 0.65600 0.86500 1.00000 0.00700 SiA 0.27100 0.34110 0.04480 1.00000 0.00640 SiB 0.47400 0.33760 0.79990 1.00000 0.00640 O1A 0.18300 0.34060 0.03400 1.00000 0.00500 O2A 0.31020 0.50410 0.03680 1.00000 0.00700 O3A 0.30350 0.22550 0.82700 1.00000 0.00500 O1B 0.56190 0.33960 0.80230 1.00000 0.01000 O2B 0.43370 0.48640 0.68520 1.00000 0.00900 O3B 0.44720 0.19700 0.60670 1.00000 0.00900 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 MgM2 0.01200 0.01300 0.01600 -0.00300 -0.00400 -0.00500 CaM2 0.01200 0.01300 0.01600 -0.00300 -0.00400 -0.00500 MgM1 0.00800 0.00500 0.00900 0.00200 -0.00100 0.00000