#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common '' _cell_length_a 5.03550 _cell_length_b 5.42680 _cell_length_c 29.66264 _cell_angle_alpha 92.00787 _cell_angle_beta 91.90082 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Fe1 1.0 0.425665 0.239201 0.253036 Biso 1.000000 Fe Fe2 1.0 0.461736 0.152829 0.503682 Biso 1.000000 Fe Fe3 1.0 0.937665 0.697935 0.379162 Biso 1.000000 Fe Fe4 1.0 0.986581 0.608122 0.627796 Biso 1.000000 Fe Fe5 1.0 0.477185 0.074583 0.748941 Biso 1.000000 Fe Fe6 1.0 0.426524 0.635988 0.327212 Biso 1.000000 Fe Fe7 1.0 0.475444 0.546207 0.575837 Biso 1.000000 Fe Fe8 1.0 0.935827 0.169499 0.206081 Biso 1.000000 Fe Fe9 1.0 0.951208 0.091267 0.451309 Biso 1.000000 Fe Fe10 1.0 0.987350 0.004880 0.701971 Biso 1.000000 Fe Fe11 1.0 0.436721 0.197946 0.379159 Biso 1.000000 Fe Fe12 1.0 0.485535 0.108115 0.627788 Biso 1.000000 Fe Fe13 1.0 0.899021 0.739203 0.253032 Biso 1.000000 Fe Fe14 1.0 0.961574 0.652841 0.503682 Biso 1.000000 Fe Fe15 1.0 0.042680 0.574627 0.748943 Biso 1.000000 Fe Fe16 1.0 0.370441 0.669444 0.206080 Biso 1.000000 Fe Fe17 1.0 0.451567 0.591254 0.451311 Biso 1.000000 Fe Fe18 1.0 0.514094 0.504882 0.701978 Biso 1.000000 Fe Fe19 1.0 0.927460 0.136004 0.327220 Biso 1.000000 Fe Fe20 1.0 0.976259 0.046211 0.575840 Biso 1.000000 Fe O1 1.0 0.074170 0.107779 0.268211 Biso 1.000000 O O2 1.0 0.116884 0.010488 0.515502 Biso 1.000000 O O3 1.0 0.295996 0.233777 0.439493 Biso 1.000000 O O4 1.0 0.593596 0.554359 0.391024 Biso 1.000000 O O5 1.0 0.127383 0.416966 0.353537 Biso 1.000000 O O6 1.0 0.102169 0.733800 0.439485 Biso 1.000000 O O7 1.0 0.236945 0.917011 0.353515 Biso 1.000000 O O8 1.0 0.311033 0.510463 0.515511 Biso 1.000000 O O9 1.0 0.785414 0.054344 0.391034 Biso 1.000000 O O10 1.0 0.819618 0.689606 0.563974 Biso 1.000000 O O11 1.0 0.762128 0.372089 0.477489 Biso 1.000000 O O12 1.0 0.643735 0.465601 0.640839 Biso 1.000000 O O13 1.0 0.172917 0.900793 0.762999 Biso 1.000000 O O14 1.0 0.602810 0.957007 0.225194 Biso 1.000000 O O15 1.0 0.650905 0.872043 0.477502 Biso 1.000000 O O16 1.0 0.627444 0.189617 0.563963 Biso 1.000000 O O17 1.0 0.176071 0.327129 0.601477 Biso 1.000000 O O18 1.0 0.702113 0.787034 0.729825 Biso 1.000000 O O19 1.0 0.060679 0.843309 0.192035 Biso 1.000000 O O20 1.0 0.579563 0.278580 0.314157 Biso 1.000000 O O21 1.0 0.156601 0.636357 0.686794 Biso 1.000000 O O22 1.0 0.769319 0.778555 0.314166 Biso 1.000000 O O23 1.0 0.240118 0.343292 0.192023 Biso 1.000000 O O24 1.0 0.338889 0.136311 0.686802 Biso 1.000000 O O25 1.0 0.710923 0.457037 0.225187 Biso 1.000000 O O26 1.0 0.285688 0.827171 0.601461 Biso 1.000000 O O27 1.0 0.810282 0.287041 0.729821 Biso 1.000000 O O28 1.0 0.256449 0.607692 0.268219 Biso 1.000000 O O29 1.0 0.833491 0.965579 0.640846 Biso 1.000000 O O30 1.0 0.352434 0.400788 0.762993 Biso 1.000000 O