data_Wien2k_Data _cell_length_a 7.793387 _cell_length_b 16.532293 _cell_length_c 35.036386 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_measurement_temperature 0.0 _diffrn_ambient_temperature 0.0 _symmetry_space_group_name_H-M 'Pmmm ' _symmetry_space_group_number 47 _refine_date '28- 1-2015' _refine_method 'generated from Wien2k code' _refine_special_details ; Structure converted from Wien2k struct file, Version 9.1 File Name /home/ldm/Alicia/2014/Publish_HYBR/Structs/Structs.struct Title 'blebleble' ; loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,+z -x,+y,-z +x,-y,-z -x,-y,-z +x,+y,-z +x,-y,+z -x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O0001 O 0.24966658 0.00000000 0.15439044 0.05000000 O0002 O 0.24990782 0.00000000 0.00000000 0.05000000 O0003 O 0.00000000 0.91140896 0.19328997 0.05000000 O0004 O 0.50000000 0.91224113 0.19302326 0.05000000 O0005 O 0.50000000 0.91722185 0.11664059 0.05000000 O0006 O 0.50000000 0.91595876 0.96089599 0.05000000 O0007 O 0.00000000 0.91588009 0.03923237 0.05000000 O0008 O 0.00000000 0.91672449 0.88304849 0.05000000 O0009 O 0.24928870 0.86635504 0.75233125 0.05000000 O0010 O 0.75014922 0.83098072 0.07840992 0.05000000 O0011 O 0.00000000 0.78875603 0.72158362 0.05000000 O0012 O 0.50000000 0.79124528 0.27991221 0.05000000 O0013 O 0.50000000 0.75351221 0.20019038 0.05000000 O0014 O 0.00000000 0.74989805 0.80042743 0.05000000 O0015 O 0.50000000 0.75206715 0.11965948 0.05000000 O0016 O 0.00000000 0.75031709 0.11974973 0.05000000 O0017 O 0.50000000 0.74845194 0.03949700 0.05000000 O0018 O 0.00000000 0.74841908 0.96048276 0.05000000 O0019 O 0.75638440 0.69587792 0.32479518 0.05000000 O0020 O 0.24926971 0.68269745 0.74761126 0.05000000 O0021 O 0.24878208 0.66685669 0.84336631 0.05000000 O0022 O 0.25000222 0.66383425 0.00000000 0.05000000 O0023 O 0.00000000 0.59634143 0.28352711 0.05000000 O0024 O 0.50000000 0.60573182 0.28683464 0.05000000 O0025 O 0.00000000 0.58772187 0.79355472 0.05000000 O0026 O 0.50000000 0.58074334 0.12210727 0.05000000 O0027 O 0.00000000 0.58338860 0.04086407 0.05000000 O0028 O 0.50000000 0.58343815 0.04088162 0.05000000 O0029 O 0.50000000 0.59563336 0.20267987 0.05000000 O0030 O 0.00000000 0.58049718 0.87815721 0.05000000 O0031 O 0.25666623 0.50000000 0.67083237 0.05000000 O0032 O 0.23632141 0.50000000 0.74223326 0.05000000 O0033 O 0.25020450 0.50000000 0.92014955 0.05000000 O0034 O 0.00000000 0.00000000 0.26374438 0.05000000 O0035 O 0.50000000 0.00000000 0.26296182 0.05000000 O0036 O 0.24748113 0.88760506 0.32589550 0.05000000 Ti037 Ti 0.50000000 0.67617809 0.76003200 0.05000000 Ti038 Ti 0.50000000 0.00000000 0.00000000 0.05000000 Ti039 Ti 0.00000000 0.00000000 0.00000000 0.05000000 Ti040 Ti 0.50000000 0.89055498 0.24331014 0.05000000 Ti041 Ti 0.00000000 0.89199276 0.75625794 0.05000000 Ti042 Ti 0.00000000 0.83250807 0.92119540 0.05000000 Ti043 Ti 0.50000000 0.66939641 0.15799474 0.05000000 Ti044 Ti 0.00000000 0.66518952 0.00000000 0.05000000 Ti045 Ti 0.50000000 0.66526156 0.00000000 0.05000000 Ti046 Ti 0.00000000 0.66650072 0.15745862 0.05000000 Ti047 Ti 0.50000000 0.83293383 0.92136391 0.05000000 Ti048 Ti 0.74807619 0.79393479 0.29798880 0.05000000 Ti049 Ti 0.50000000 0.50000000 0.08090683 0.05000000 Ti050 Ti 0.00000000 0.50000000 0.91901886 0.05000000 Ti051 Ti 0.00000000 0.50000000 0.24548682 0.05000000 Ti052 Ti 0.25817989 0.40596891 0.29928553 0.05000000 Ti053 Ti 0.00000000 0.00000000 0.15498871 0.05000000 Ti054 Ti 0.50000000 0.00000000 0.15489117 0.05000000 Ti055 Ti 0.00000000 0.68576876 0.75740470 0.05000000 Sr056 Sr 0.74953290 0.16799739 0.83814198 0.05000000 Sr057 Sr 0.24985953 0.50000000 0.00000000 0.05000000 Sr058 Sr 0.26887429 0.50000000 0.83133195 0.05000000 Sr059 Sr 0.74977205 0.33413556 0.92054325 0.05000000 Sr060 Sr 0.50000000 0.00000000 0.33045381 0.05000000 Sr061 Sr 0.00000000 0.00000000 0.66845750 0.05000000 Sr062 Sr 0.24975272 0.16730158 0.00000000 0.05000000 Sr063 Sr 0.24990156 0.00000000 0.92160475 0.05000000 #End data_Wien2k_Data