data_global _chemical_name_mineral 'Zoisite' loop_ _publ_author_name 'Liebscher A' 'Gottschalk M' 'Franz G' _journal_name_full 'American Mineralogist' _journal_volume 87 _journal_year 2002 _journal_page_first 909 _journal_page_last 921 _publ_section_title ; The substitution Fe-Al and the isosymmetric displacive phase transition in synthetic zoisite: A powder X-ray and infrared spectroscopic study Sample: Zo3, X(Fe/(Fe+Al-2)) = 0.0 ; _database_code_amcsd 0002855 _chemical_formula_sum 'Ca2 Al3 Si3 O13 H' _cell_length_a 16.1913 _cell_length_b 5.5488 _cell_length_c 10.0320 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 901.298 _exptl_crystal_density_diffrn 3.348 _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_U_iso_or_equiv CaA1 0.36660 0.25000 0.43760 ? CaA2 0.45210 0.25000 0.11300 ? AlM1,2 0.24980 0.99720 0.19050 ? AlM3 0.10570 0.75000 0.30130 ? SiT1 0.08170 0.25000 0.10540 ? SiT2 0.41010 0.75000 0.28160 ? SiT3 0.16050 0.25000 0.43490 ? O1 0.13030 -0.00400 0.14340 ? O2 0.10180 0.01120 0.42880 ? O3 0.36010 0.99200 0.24390 ? O4 0.22120 0.75000 0.30160 ? O5 0.22650 0.25000 0.31150 ? O6 0.27240 0.75000 0.06000 ? O7 0.98920 0.25000 0.16360 ? O8 0.99850 0.75000 0.29650 ? O9 0.41900 0.75000 0.44250 ? O10 0.26760 0.25000 0.07410 ? H 0.26000 0.25000 0.95000 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 CaA1 0.00740 0.00980 0.00690 0.00000 0.00090 0.00000 CaA2 0.01250 0.01100 0.00770 0.00000 -0.00010 0.00000 AlM1,2 0.00470 0.00400 0.00600 -0.00010 0.00020 -0.00030 AlM3 0.00350 0.00610 0.00740 0.00000 -0.00050 0.00000 SiT1 0.00390 0.00430 0.00530 0.00000 -0.00060 0.00000 SiT2 0.00440 0.00490 0.00510 0.00000 -0.00030 0.00000 SiT3 0.00490 0.00430 0.00470 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