data_global _chemical_name_mineral 'Epidote' loop_ _publ_author_name 'Gabe E J' 'Portheine J C' 'Whitlow S H' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 218 _journal_page_last 223 _publ_section_title ; A reinvestigation of the epidote structure: Confirmation of the iron location sample HEP ; _database_code_amcsd 0000308 _chemical_formula_sum 'Si3 Ca2 Al2.16 Fe.84 H O13' _cell_length_a 8.8877 _cell_length_b 5.6275 _cell_length_c 10.1517 _cell_angle_alpha 90 _cell_angle_beta 115.383 _cell_angle_gamma 90 _cell_volume 458.726 _exptl_crystal_density_diffrn 3.465 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si1 0.33959 0.75000 0.04766 1.00000 Si2 0.68429 0.25000 0.27454 1.00000 Si3 0.18393 0.75000 0.31837 1.00000 Ca1 0.75715 0.75000 0.15156 1.00000 Ca2 0.60486 0.75000 0.42399 1.00000 Al1 0.00000 0.00000 0.00000 1.00000 Al2 0.00000 0.00000 0.50000 1.00000 Fe3 0.29386 0.25000 0.22419 0.84000 Al3 0.29386 0.25000 0.22419 0.16000 H 0.04300 0.25000 0.32500 1.00000 O1 0.23425 0.99441 0.04150 1.00000 O2 0.30396 0.98255 0.35529 1.00000 O3 0.79503 0.01341 0.33935 1.00000 O4 0.05292 0.25000 0.12948 1.00000 O5 0.04158 0.75000 0.14534 1.00000 O6 0.06715 0.75000 0.40688 1.00000 O7 0.51486 0.75000 0.18053 1.00000 O8 0.52547 0.25000 0.30809 1.00000 O9 0.62769 0.25000 0.09895 1.00000 O10 0.08228 0.25000 0.42852 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 Si1 0.00434 0.00411 0.00490 0.00000 0.00186 0.00000 Si2 0.00522 0.00436 0.00541 0.00000 0.00224 0.00000 Si3 0.00399 0.00483 0.00468 0.00000 0.00204 0.00000 Ca1 0.01115 0.00770 0.00855 0.00000 0.00665 0.00000 Ca2 0.00993 0.01667 0.00660 0.00000 0.00278 0.00000 Al1 0.00427 0.00331 0.00520 -0.00234 0.00177 0.00042 Al2 0.00459 0.00390 0.00618 0.00000 0.00204 -0.00005 Fe3 0.00482 0.00643 0.00625 0.00000 0.00182 0.00000 Al3 0.00482 0.00643 0.00625 0.00000 0.00182 0.00000 O1 0.00591 0.00536 0.01148 0.00085 0.00403 0.00048 O2 0.00830 0.00746 0.00820 -0.00293 0.00381 -0.00082 O3 0.00726 0.00566 0.01040 0.00055 -0.00013 -0.00006 O4 0.00664 0.00501 0.00562 0.00000 0.00220 0.00000 O5 0.00606 0.00574 0.00532 0.00000 0.00146 0.00000 O6 0.00858 0.00581 0.00963 0.00000 0.00633 0.00000 O7 0.00636 0.01055 0.00816 0.00000 0.00067 0.00000 O8 0.01030 0.01595 0.01613 0.00000 0.00984 0.00000 O9 0.01745 0.02118 0.00782 0.00000 0.00753 0.00000 O10 0.00805 0.00528 0.00882 0.00000 0.00502 0.00000