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: Zo5, X(Fe/(Fe+Al-2)) = 0.116 ; _database_code_amcsd 0002859 _chemical_formula_sum 'Ca2 Al2.884 Fe.116 Si3 O13 H' _cell_length_a 16.1964 _cell_length_b 5.5580 _cell_length_c 10.0400 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 903.797 _exptl_crystal_density_diffrn 3.364 _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 CaA1 0.36520 0.25000 0.43760 1.00000 ? CaA2 0.45310 0.25000 0.11200 1.00000 ? AlM1,2 0.25160 0.99300 0.18870 1.00000 ? AlM3 0.10590 0.75000 0.30300 0.88400 ? FeM3 0.10590 0.75000 0.30300 0.11600 ? SiT1 0.08420 0.25000 0.10000 1.00000 ? SiT2 0.41390 0.75000 0.28750 1.00000 ? SiT3 0.15960 0.25000 0.43400 1.00000 ? O1 0.13600 -0.03000 0.14300 1.00000 ? O2 0.10470 0.00400 0.42900 1.00000 ? O3 0.35900 0.99300 0.24700 1.00000 ? O4 0.22400 0.75000 0.30500 1.00000 ? O5 0.22600 0.25000 0.30400 1.00000 ? O6 0.27500 0.75000 0.06000 1.00000 ? O7 0.99900 0.25000 0.17500 1.00000 ? O8 0.98500 0.75000 0.30200 1.00000 ? O9 0.42300 0.75000 0.43400 1.00000 ? O10 0.27000 0.25000 0.06700 1.00000 ? H 0.26000 0.25000 0.95000 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 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 FeM3 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