#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'image0 ' _cell_length_a 5.07494 _cell_length_b 5.07494 _cell_length_c 38.07480 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _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 0.999941 0.999926 0.447947 Biso 1.000000 Fe Fe2 1.0 0.000059 0.000074 0.552053 Biso 1.000000 Fe Fe3 1.0 0.000148 0.999961 0.373513 Biso 1.000000 Fe Fe4 1.0 0.999852 0.000039 0.626487 Biso 1.000000 Fe Fe5 1.0 0.666717 0.333398 0.567835 Biso 1.000000 Fe Fe6 1.0 0.666545 0.333379 0.657595 Biso 1.000000 Fe Fe7 1.0 0.666706 0.333367 0.491213 Biso 1.000000 Fe Fe8 1.0 0.666738 0.333274 0.383389 Biso 1.000000 Fe Fe9 1.0 0.333455 0.666621 0.342405 Biso 1.000000 Fe Fe10 1.0 0.333283 0.666602 0.432165 Biso 1.000000 Fe Fe11 1.0 0.333262 0.666726 0.616611 Biso 1.000000 Fe Fe12 1.0 0.333294 0.666633 0.508787 Biso 1.000000 Fe O1 1.0 0.313124 0.001311 0.409400 Biso 1.000000 O O2 1.0 0.686876 0.998689 0.590600 Biso 1.000000 O O3 1.0 0.998737 0.311692 0.409375 Biso 1.000000 O O4 1.0 0.001263 0.688308 0.590626 Biso 1.000000 O O5 1.0 0.688203 0.686894 0.409372 Biso 1.000000 O O6 1.0 0.311797 0.313106 0.590628 Biso 1.000000 O O7 1.0 0.971000 0.330794 0.529962 Biso 1.000000 O O8 1.0 0.346831 0.320953 0.349272 Biso 1.000000 O O9 1.0 0.669341 0.640404 0.529937 Biso 1.000000 O O10 1.0 0.678915 0.025552 0.349287 Biso 1.000000 O O11 1.0 0.359749 0.029093 0.529943 Biso 1.000000 O O12 1.0 0.974430 0.653123 0.349312 Biso 1.000000 O O13 1.0 0.653169 0.679047 0.650728 Biso 1.000000 O O14 1.0 0.029000 0.669206 0.470038 Biso 1.000000 O O15 1.0 0.321085 0.974448 0.650713 Biso 1.000000 O O16 1.0 0.330659 0.359596 0.470063 Biso 1.000000 O O17 1.0 0.025570 0.346877 0.650688 Biso 1.000000 O O18 1.0 0.640251 0.970907 0.470057 Biso 1.000000 O