data_global _chemical_name_mineral 'Enstatite' loop_ _publ_author_name 'Carlson W D' 'Swinnea J S' 'Miser D E' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 1255 _journal_page_last 1263 _publ_section_title ; Stability of orthoenstatite at high temperature and low pressure ; _database_code_amcsd 0001201 _chemical_formula_sum 'Mg1.948 Ca.052 Si2 O6' _cell_length_a 18.280 _cell_length_b 8.834 _cell_length_c 5.197 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 839.240 _exptl_crystal_density_diffrn 3.191 _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 Mg1 0.37560 0.65390 0.86840 1.00000 Mg2 0.37690 0.48460 0.36270 0.94800 Ca2 0.37690 0.48460 0.36270 0.05200 SiA 0.27150 0.34160 0.04950 1.00000 SiB 0.47410 0.33790 0.79670 1.00000 O1A 0.18340 0.33990 0.03710 1.00000 O2A 0.31070 0.50190 0.04350 1.00000 O3A 0.30270 0.22490 -0.17140 1.00000 O1B 0.56270 0.34030 0.79810 1.00000 O2B 0.43350 0.48440 0.69330 1.00000 O3B 0.44780 0.19860 0.59880 1.00000 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 0.00680 0.00710 0.00640 0.00030 -0.00110 0.00020 Mg2 0.00930 0.01320 0.00740 -0.00210 -0.00190 -0.00170 Ca2 0.00930 0.01320 0.00740 -0.00210 -0.00190 -0.00170 SiA 0.00490 0.00530 0.00610 -0.00060 0.00050 -0.00040 SiB 0.00520 0.00600 0.00590 0.00060 0.00020 0.00020 O1A 0.00490 0.00820 0.00620 -0.00010 0.00010 -0.00050 O2A 0.00850 0.00750 0.00730 -0.00160 -0.00100 0.00110 O3A 0.00750 0.01030 0.00890 -0.00050 0.00160 -0.00440 O1B 0.00520 0.00890 0.00730 -0.00010 -0.00120 0.00010 O2B 0.01030 0.00980 0.00990 0.00330 0.00150 0.00300 O3B 0.00820 0.01140 0.00900 -0.00030 -0.00040 -0.00280