data_global _chemical_name_mineral 'Zoisite' loop_ _publ_author_name 'Comodi P' 'Zanazzi P F' _journal_name_full 'American Mineralogist' _journal_volume 82 _journal_year 1997 _journal_page_first 61 _journal_page_last 68 _publ_section_title ; The pressure behavior of clinozoisite and zoisite: An X-ray diffraction study Sample: P = .001 kbar, room conditions ; _database_code_amcsd 0001859 _chemical_formula_sum 'Ca2 Si3 Al2.88 Fe.12 O13 H' _cell_length_a 16.212 _cell_length_b 5.555 _cell_length_c 10.034 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 903.639 _exptl_crystal_density_diffrn 3.365 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-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 Ca1 0.36680 0.25000 0.43730 1.00000 ? Ca2 0.45180 0.25000 0.11500 1.00000 ? Si1 0.08130 0.25000 0.10550 1.00000 ? Si2 0.41050 0.75000 0.28240 1.00000 ? Si3 0.16000 0.25000 0.43570 1.00000 ? Al1 0.24970 0.99700 0.18970 1.00000 ? Al2 0.10550 0.75000 0.30040 0.88000 ? Fe2 0.10550 0.75000 0.30040 0.12000 ? O1 0.13070 -0.00060 0.14530 1.00000 ? O2 0.10110 0.01370 0.43090 1.00000 ? O3 0.35870 0.98970 0.24500 1.00000 ? O4 0.21930 0.75000 0.30040 1.00000 ? O5 0.22750 0.25000 0.31190 1.00000 ? O6 0.27180 0.75000 0.06000 1.00000 ? O7 0.99160 0.25000 0.16390 1.00000 ? O8 0.99600 0.75000 0.29520 1.00000 ? O9 0.42110 0.75000 0.44310 1.00000 ? O10 0.26820 0.25000 0.07540 1.00000 ? H 0.26300 0.25000 0.97600 1.00000 0.05000 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 Ca1 0.00740 0.00980 0.00690 0.00000 0.00090 0.00000 Ca2 0.01250 0.01100 0.00770 0.00000 -0.00010 0.00000 Si1 0.00390 0.00430 0.00530 0.00000 -0.00060 0.00000 Si2 0.00440 0.00490 0.00510 0.00000 -0.00030 0.00000 Si3 0.00490 0.00430 0.00470 0.00000 0.00050 0.00000 Al1 0.00470 0.00400 0.00600 -0.00010 0.00020 -0.00030 Al2 0.00350 0.00610 0.00740 0.00000 -0.00050 0.00000 Fe2 0.00350 0.00610 0.00740 0.00000 -0.00050 0.00000 O1 0.00590 0.00550 0.01070 0.00030 -0.00190 -0.00030 O2 0.00730 0.00780 0.00830 -0.00190 0.00160 -0.00060 O3 0.00670 0.00420 0.01180 -0.00040 -0.00170 0.00010 O4 0.00760 0.00340 0.00820 0.00000 -0.00090 0.00000 O5 0.00620 0.00470 0.00500 0.00000 0.00100 0.00000 O6 0.00450 0.00730 0.00500 0.00000 -0.00090 0.00000 O7 0.00600 0.01000 0.01280 0.00000 0.00110 0.00000 O8 0.00800 0.01260 0.01410 0.00000 -0.00260 0.00000 O9 0.01900 0.02300 0.00730 0.00000 -0.00020 0.00000 O10 0.01300 0.00580 0.00630 0.00000 0.00140 0.00000